4-(3,4-diaminophenyl)benzene-1,2-diamine;4-[9-(4-formyloxyphenyl)fluoren-9-yl]benzoic acid;2-methyl-6-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole

C80H62N8O4 — CID 162071017

IUPAC4-(3,4-diaminophenyl)benzene-1,2-diamine;4-[9-(4-formyloxyphenyl)fluoren-9-yl]benzoic acid;2-methyl-6-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESCc1ccc(C2(c3ccc(-c4nc5ccc(-c6ccc7nc(C)[nH]c7c6)cc5[nH]4)cc3)c3ccccc3-c3ccccc32)cc1.Nc1ccc(-c2ccc(N)c(N)c2)cc1N.O=COc1ccc(C2(c3ccc(C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C41H30N4.C27H18O4.C12H14N4/c1-25-11-17-30(18-12-25)41(34-9-5-3-7-32(34)33-8-4-6-10-35(33)41)31-19-13-27(14-20-31)40-44-37-22-16-29(24-39(37)45-40)28-15-21-36-38(23-28)43-26(2)42-36;28-17-31-21-15-13-20(14-16-21)27(19-11-9-18(10-12-19)26(29)30)24-7-3-1-5-22(24)23-6-2-4-8-25(23)27;13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h3-24H,1-2H3,(H,42,43)(H,44,45);1-17H,(H,29,30);1-6H,13-16H2
InChIKeyZBBSRPBDACPCJX-UHFFFAOYSA-N
MW1199.43 g/mol
LogP16.72
Rot. Bonds10

About 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-[9-(4-formyloxyphenyl)fluoren-9-yl]benzoic acid;2-methyl-6-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole

4-(3,4-diaminophenyl)benzene-1,2-diamine;4-[9-(4-formyloxyphenyl)fluoren-9-yl]benzoic acid;2-methyl-6-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole (PubChem CID 162071017) has the molecular formula C80H62N8O4 and a molecular weight of 1199.43 g/mol. Its IUPAC name is 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-[9-(4-formyloxyphenyl)fluoren-9-yl]benzoic acid;2-methyl-6-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name4-(3,4-diaminophenyl)benzene-1,2-diamine;4-[9-(4-formyloxyphenyl)fluoren-9-yl]benzoic acid;2-methyl-6-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
PubChem CID162071017
Molecular FormulaC80H62N8O4
Molecular Weight1199.43 g/mol
Exact Mass1198.49
IUPAC Name4-(3,4-diaminophenyl)benzene-1,2-diamine;4-[9-(4-formyloxyphenyl)fluoren-9-yl]benzoic acid;2-methyl-6-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
SMILESCc1ccc(C2(c3ccc(-c4nc5ccc(-c6ccc7nc(C)[nH]c7c6)cc5[nH]4)cc3)c3ccccc3-c3ccccc32)cc1.Nc1ccc(-c2ccc(N)c(N)c2)cc1N.O=COc1ccc(C2(c3ccc(C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C41H30N4.C27H18O4.C12H14N4/c1-25-11-17-30(18-12-25)41(34-9-5-3-7-32(34)33-8-4-6-10-35(33)41)31-19-13-27(14-20-31)40-44-37-22-16-29(24-39(37)45-40)28-15-21-36-38(23-28)43-26(2)42-36;28-17-31-21-15-13-20(14-16-21)27(19-11-9-18(10-12-19)26(29)30)24-7-3-1-5-22(24)23-6-2-4-8-25(23)27;13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h3-24H,1-2H3,(H,42,43)(H,44,45);1-17H,(H,29,30);1-6H,13-16H2
InChIKeyZBBSRPBDACPCJX-UHFFFAOYSA-N
XLogP16.72
TPSA225.04 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.43
LogP ≤ 516.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-[9-(4-formyloxyphenyl)fluoren-9-yl]benzoic acid;2-methyl-6-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole with MolForge

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Related Compounds

2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid
CID 162675969
2-(1H-Benzoimidazol-2-ylmethyl)-2-(4-methoxy-phenyl)-indan-1,3-dione
CID 984648
4'-[2-(3-carboxy-4-methylphenoxy)-6-fluoro-1H-benzimidazol-5-yl]biphenyl-4-carboxylic acid
CID 45256866
5-[[6-fluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267445
4-[4-[6-fluoro-2-(3-formyl-4-methylphenoxy)-1H-benzimidazol-5-yl]phenyl]benzoic acid
CID 59267799
4-[4-[6-fluoro-2-(3-methoxycarbonyl-4-methylphenoxy)-1H-benzimidazol-5-yl]phenyl]benzoic acid
CID 68489522
5-[[6-fluoro-5-[4-(4-methoxyphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 89641713
5-[[5-[4-(4-ethylphenyl)phenyl]-6-fluoro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 91078825
1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[(E)-2-[4-(2,2-difluoropropoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanone
CID 123275761
1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanol;1-[2-[2-[2-[4-(1,1,1-trifluoropropan-2-yloxy)phenyl]cyclopropyl]-3H-benzimidazol-5-yl]phenyl]ethanone
CID 123620470
cis-(1R,2S)-2-[4-[4-[(6-methoxy-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]-2-[4-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 124027218
5-[[6-fluoro-5-[4-(2-hydroxycyclohexa-1,3-dien-1-yl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 144298548

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-[9-(4-formyloxyphenyl)fluoren-9-yl]benzoic acid;2-methyl-6-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
The IUPAC name of 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-[9-(4-formyloxyphenyl)fluoren-9-yl]benzoic acid;2-methyl-6-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole (CID 162071017) is 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-[9-(4-formyloxyphenyl)fluoren-9-yl]benzoic acid;2-methyl-6-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole.
What is the SMILES notation for 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-[9-(4-formyloxyphenyl)fluoren-9-yl]benzoic acid;2-methyl-6-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
The canonical SMILES for 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-[9-(4-formyloxyphenyl)fluoren-9-yl]benzoic acid;2-methyl-6-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole is Cc1ccc(C2(c3ccc(-c4nc5ccc(-c6ccc7nc(C)[nH]c7c6)cc5[nH]4)cc3)c3ccccc3-c3ccccc32)cc1.Nc1ccc(-c2ccc(N)c(N)c2)cc1N.O=COc1ccc(C2(c3ccc(C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-[9-(4-formyloxyphenyl)fluoren-9-yl]benzoic acid;2-methyl-6-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
The InChIKey is ZBBSRPBDACPCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N4.C27H18O4.C12H14N4/c1-25-11-17-30(18-12-25)41(34-9-5-3-7-32(34)33-8-4-6-10-35(33)41)31-19-13-27(14-20-31)40-44-37-22-16-29(24-39(37)45-40)28-15-21-36-38(23-28)43-26(2)42-36;28-17-31-21-15-13-20(14-16-21)27(19-11-9-18(10-12-19)26(29)30)24-7-3-1-5-22(24)23-6-2-4-8-25(23)27;13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h3-24H,1-2H3,(H,42,43)(H,44,45);1-17H,(H,29,30);1-6H,13-16H2.
What are the key properties of 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-[9-(4-formyloxyphenyl)fluoren-9-yl]benzoic acid;2-methyl-6-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole?
4-(3,4-diaminophenyl)benzene-1,2-diamine;4-[9-(4-formyloxyphenyl)fluoren-9-yl]benzoic acid;2-methyl-6-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole has a molecular weight of 1199.43 g/mol, XLogP of 16.72, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diaminophenyl)benzene-1,2-diamine;4-[9-(4-formyloxyphenyl)fluoren-9-yl]benzoic acid;2-methyl-6-[2-[4-[9-(4-methylphenyl)fluoren-9-yl]phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 162071017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).