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307930-85-4 | Methanone, [[(4-iodophenyl)methylene]di-1H-pyrrole-5,2-diyl]bis[[4-(1,1-dimethylethyl)phenyl]- (9CI)
CAS No: 307930-85-4 Catalog No: AG0031AG MDL No:
Product Description
Catalog Number:
AG0031AG
Chemical Name:
Methanone, [[(4-iodophenyl)methylene]di-1H-pyrrole-5,2-diyl]bis[[4-(1,1-dimethylethyl)phenyl]- (9CI)
CAS Number:
307930-85-4
Molecular Formula:
C37H37IN2O2
Molecular Weight:
668.6064
IUPAC Name:
[5-[[5-(4-tert-butylbenzoyl)-1H-pyrrol-2-yl]-(4-iodophenyl)methyl]-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methanone
InChI:
InChI=1S/C37H37IN2O2/c1-36(2,3)26-13-7-24(8-14-26)34(41)31-21-19-29(39-31)33(23-11-17-28(38)18-12-23)30-20-22-32(40-30)35(42)25-9-15-27(16-10-25)37(4,5)6/h7-22,33,39-40H,1-6H3
InChI Key:
KGMKOBOHERDYFT-UHFFFAOYSA-N
SMILES:
Ic1ccc(cc1)C(c1ccc([nH]1)C(=O)c1ccc(cc1)C(C)(C)C)c1ccc([nH]1)C(=O)c1ccc(cc1)C(C)(C)C
Properties
Complexity:
849
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
668.19g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
668.619g/mol
Monoisotopic Mass:
668.19g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
65.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10.3
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