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145764-54-1 | 1,3-Benzenediol, 5,5',5'',5'''-(21H,23H-porphine-5,10,15,20-tetrayl)tetrakis-
CAS No: 145764-54-1 Catalog No: AG001DDQ MDL No:MFCD02093497
Product Description
Catalog Number:
AG001DDQ
Chemical Name:
1,3-Benzenediol, 5,5',5'',5'''-(21H,23H-porphine-5,10,15,20-tetrayl)tetrakis-
CAS Number:
145764-54-1
Molecular Formula:
C44H30N4O8
Molecular Weight:
742.7310
MDL Number:
MFCD02093497
IUPAC Name:
5-[10,15,20-tris(3,5-dihydroxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-diol
InChI:
InChI=1S/C44H30N4O8/c49-25-9-21(10-26(50)17-25)41-33-1-2-34(45-33)42(22-11-27(51)18-28(52)12-22)36-5-6-38(47-36)44(24-15-31(55)20-32(56)16-24)40-8-7-39(48-40)43(37-4-3-35(41)46-37)23-13-29(53)19-30(54)14-23/h1-20,45,48-56H
InChI Key:
KNNIRTCDHGJGJA-UHFFFAOYSA-N
SMILES:
Oc1cc(O)cc(c1)C1=C2C=CC(=N2)C(=c2ccc(=C(C3=NC(=C(c4[nH]c1cc4)c1cc(O)cc(c1)O)C=C3)c1cc(O)cc(c1)O)[nH]2)c1cc(O)cc(c1)O
Properties
Complexity:
1090
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
742.206g/mol
Formal Charge:
0
Heavy Atom Count:
56
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
10
Isotope Atom Count:
0
Molecular Weight:
742.744g/mol
Monoisotopic Mass:
742.206g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
219A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.6
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