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Home > Nitro Compounds > 234440-54-1
234440-54-1 | 1H-Pyrrole, 2,2'-[(4-nitrophenyl)methylene]bis[3-butyl-4-methyl-
CAS No: 234440-54-1 Catalog No: AG002N98 MDL No:
Product Description
Catalog Number:
AG002N98
Chemical Name:
1H-Pyrrole, 2,2'-[(4-nitrophenyl)methylene]bis[3-butyl-4-methyl-
CAS Number:
234440-54-1
Molecular Formula:
C25H33N3O2
Molecular Weight:
407.5484
IUPAC Name:
3-butyl-2-[(3-butyl-4-methyl-1H-pyrrol-2-yl)-(4-nitrophenyl)methyl]-4-methyl-1H-pyrrole
InChI:
InChI=1S/C25H33N3O2/c1-5-7-9-21-17(3)15-26-24(21)23(19-11-13-20(14-12-19)28(29)30)25-22(10-8-6-2)18(4)16-27-25/h11-16,23,26-27H,5-10H2,1-4H3
InChI Key:
DIHQMHFWVDUFQH-UHFFFAOYSA-N
SMILES:
CCCCc1c(C)c[nH]c1C(c1[nH]cc(c1CCCC)C)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
499
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
407.257g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
407.558g/mol
Monoisotopic Mass:
407.257g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
77.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.3
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