4-isocyanobenzene-1,2-diamine;6-isocyano-2-(4-methylphenyl)-1H-benzimidazole;4-methylbenzaldehyde;[2-(4-methylphenyl)-3H-benzimidazol-5-yl]methanamine

C45H41N9O — CID 167544017

IUPAC4-isocyanobenzene-1,2-diamine;6-isocyano-2-(4-methylphenyl)-1H-benzimidazole;4-methylbenzaldehyde;[2-(4-methylphenyl)-3H-benzimidazol-5-yl]methanamine
SMILESCc1ccc(-c2nc3ccc(CN)cc3[nH]2)cc1.Cc1ccc(C=O)cc1.[C-]#[N+]c1ccc(N)c(N)c1.[C-]#[N+]c1ccc2nc(-c3ccc(C)cc3)[nH]c2c1
InChIInChI=1S/C15H11N3.C15H15N3.C8H8O.C7H7N3/c1-10-3-5-11(6-4-10)15-17-13-8-7-12(16-2)9-14(13)18-15;1-10-2-5-12(6-3-10)15-17-13-7-4-11(9-16)8-14(13)18-15;1-7-2-4-8(6-9)5-3-7;1-10-5-2-3-6(8)7(9)4-5/h3-9H,1H3,(H,17,18);2-8H,9,16H2,1H3,(H,17,18);2-6H,1H3;2-4H,8-9H2
InChIKeyBOCWFOVYCQYXIG-UHFFFAOYSA-N
MW723.89 g/mol
LogP10.30
Rot. Bonds4

About 4-isocyanobenzene-1,2-diamine;6-isocyano-2-(4-methylphenyl)-1H-benzimidazole;4-methylbenzaldehyde;[2-(4-methylphenyl)-3H-benzimidazol-5-yl]methanamine

4-isocyanobenzene-1,2-diamine;6-isocyano-2-(4-methylphenyl)-1H-benzimidazole;4-methylbenzaldehyde;[2-(4-methylphenyl)-3H-benzimidazol-5-yl]methanamine (PubChem CID 167544017) has the molecular formula C45H41N9O and a molecular weight of 723.89 g/mol. Its IUPAC name is 4-isocyanobenzene-1,2-diamine;6-isocyano-2-(4-methylphenyl)-1H-benzimidazole;4-methylbenzaldehyde;[2-(4-methylphenyl)-3H-benzimidazol-5-yl]methanamine.

Molecular Properties

Compound Name4-isocyanobenzene-1,2-diamine;6-isocyano-2-(4-methylphenyl)-1H-benzimidazole;4-methylbenzaldehyde;[2-(4-methylphenyl)-3H-benzimidazol-5-yl]methanamine
PubChem CID167544017
Molecular FormulaC45H41N9O
Molecular Weight723.89 g/mol
Exact Mass723.34
IUPAC Name4-isocyanobenzene-1,2-diamine;6-isocyano-2-(4-methylphenyl)-1H-benzimidazole;4-methylbenzaldehyde;[2-(4-methylphenyl)-3H-benzimidazol-5-yl]methanamine
SMILESCc1ccc(-c2nc3ccc(CN)cc3[nH]2)cc1.Cc1ccc(C=O)cc1.[C-]#[N+]c1ccc(N)c(N)c1.[C-]#[N+]c1ccc2nc(-c3ccc(C)cc3)[nH]c2c1
InChIInChI=1S/C15H11N3.C15H15N3.C8H8O.C7H7N3/c1-10-3-5-11(6-4-10)15-17-13-8-7-12(16-2)9-14(13)18-15;1-10-2-5-12(6-3-10)15-17-13-7-4-11(9-16)8-14(13)18-15;1-7-2-4-8(6-9)5-3-7;1-10-5-2-3-6(8)7(9)4-5/h3-9H,1H3,(H,17,18);2-8H,9,16H2,1H3,(H,17,18);2-6H,1H3;2-4H,8-9H2
InChIKeyBOCWFOVYCQYXIG-UHFFFAOYSA-N
XLogP10.30
TPSA161.21 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.89
LogP ≤ 510.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-chlorophenyl)-1-methylpyrazol-4-ol;3-(4-chlorophenyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol;methane
CID 158133695
4-(3,4-diaminophenyl)benzene-1,2-diamine;4-isocyanobenzaldehyde;4-[6-[2-(4-isocyanophenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzonitrile
CID 158070006
[2-(3-methylphenyl)-3H-benzimidazol-5-yl]methanamine
CID 79004545
4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzaldehyde
CID 18426791
bis(carbon dioxide);ethanol;4-methylbenzene-1,2-diamine;6-methyl-2-phenyl-1H-benzimidazole
CID 159310716
2-(4-amino-3-methoxyphenyl)-3H-benzimidazole-5-carbaldehyde
CID 84756504
methane;4-(6-methyl-1H-benzimidazol-2-yl)aniline
CID 159476815
6-methyl-2-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole
CID 20689909
[2-(3-methoxy-4-methylphenyl)-3H-benzimidazol-5-yl]methanamine
CID 79004525
2-(3,4-dimethylphenyl)-3H-benzimidazole-5-carbaldehyde
CID 84756456
[2-(3,5-dichlorophenyl)-3H-benzimidazol-5-yl]methanamine
CID 79004447
5-(6-isocyano-1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol
CID 135988718

Frequently Asked Questions

What is the IUPAC name of 4-isocyanobenzene-1,2-diamine;6-isocyano-2-(4-methylphenyl)-1H-benzimidazole;4-methylbenzaldehyde;[2-(4-methylphenyl)-3H-benzimidazol-5-yl]methanamine?
The IUPAC name of 4-isocyanobenzene-1,2-diamine;6-isocyano-2-(4-methylphenyl)-1H-benzimidazole;4-methylbenzaldehyde;[2-(4-methylphenyl)-3H-benzimidazol-5-yl]methanamine (CID 167544017) is 4-isocyanobenzene-1,2-diamine;6-isocyano-2-(4-methylphenyl)-1H-benzimidazole;4-methylbenzaldehyde;[2-(4-methylphenyl)-3H-benzimidazol-5-yl]methanamine.
What is the SMILES notation for 4-isocyanobenzene-1,2-diamine;6-isocyano-2-(4-methylphenyl)-1H-benzimidazole;4-methylbenzaldehyde;[2-(4-methylphenyl)-3H-benzimidazol-5-yl]methanamine?
The canonical SMILES for 4-isocyanobenzene-1,2-diamine;6-isocyano-2-(4-methylphenyl)-1H-benzimidazole;4-methylbenzaldehyde;[2-(4-methylphenyl)-3H-benzimidazol-5-yl]methanamine is Cc1ccc(-c2nc3ccc(CN)cc3[nH]2)cc1.Cc1ccc(C=O)cc1.[C-]#[N+]c1ccc(N)c(N)c1.[C-]#[N+]c1ccc2nc(-c3ccc(C)cc3)[nH]c2c1.
What is the InChIKey of 4-isocyanobenzene-1,2-diamine;6-isocyano-2-(4-methylphenyl)-1H-benzimidazole;4-methylbenzaldehyde;[2-(4-methylphenyl)-3H-benzimidazol-5-yl]methanamine?
The InChIKey is BOCWFOVYCQYXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3.C15H15N3.C8H8O.C7H7N3/c1-10-3-5-11(6-4-10)15-17-13-8-7-12(16-2)9-14(13)18-15;1-10-2-5-12(6-3-10)15-17-13-7-4-11(9-16)8-14(13)18-15;1-7-2-4-8(6-9)5-3-7;1-10-5-2-3-6(8)7(9)4-5/h3-9H,1H3,(H,17,18);2-8H,9,16H2,1H3,(H,17,18);2-6H,1H3;2-4H,8-9H2.
What are the key properties of 4-isocyanobenzene-1,2-diamine;6-isocyano-2-(4-methylphenyl)-1H-benzimidazole;4-methylbenzaldehyde;[2-(4-methylphenyl)-3H-benzimidazol-5-yl]methanamine?
4-isocyanobenzene-1,2-diamine;6-isocyano-2-(4-methylphenyl)-1H-benzimidazole;4-methylbenzaldehyde;[2-(4-methylphenyl)-3H-benzimidazol-5-yl]methanamine has a molecular weight of 723.89 g/mol, XLogP of 10.30, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanobenzene-1,2-diamine;6-isocyano-2-(4-methylphenyl)-1H-benzimidazole;4-methylbenzaldehyde;[2-(4-methylphenyl)-3H-benzimidazol-5-yl]methanamine is sourced from PubChem (CID 167544017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).