2-[(4-amino-5-chloro-1H-benzimidazol-2-yl)methyl]-5-chloro-1H-benzimidazol-4-amine;5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole

C30H20Cl4N12O4 — CID 159261317

IUPAC2-[(4-amino-5-chloro-1H-benzimidazol-2-yl)methyl]-5-chloro-1H-benzimidazol-4-amine;5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole
SMILESNc1c(Cl)ccc2[nH]c(Cc3nc4c(N)c(Cl)ccc4[nH]3)nc12.O=[N+]([O-])c1c(Cl)ccc2[nH]c(Cc3nc4c([N+](=O)[O-])c(Cl)ccc4[nH]3)nc12
InChIInChI=1S/C15H8Cl2N6O4.C15H12Cl2N6/c16-6-1-3-8-12(14(6)22(24)25)20-10(18-8)5-11-19-9-4-2-7(17)15(23(26)27)13(9)21-11;16-6-1-3-8-14(12(6)18)22-10(20-8)5-11-21-9-4-2-7(17)13(19)15(9)23-11/h1-4H,5H2,(H,18,20)(H,19,21);1-4H,5,18-19H2,(H,20,22)(H,21,23)
InChIKeyKWNTVMQMSAGGIQ-UHFFFAOYSA-N
MW754.38 g/mol
LogP7.65
Rot. Bonds6

About 2-[(4-amino-5-chloro-1H-benzimidazol-2-yl)methyl]-5-chloro-1H-benzimidazol-4-amine;5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole

2-[(4-amino-5-chloro-1H-benzimidazol-2-yl)methyl]-5-chloro-1H-benzimidazol-4-amine;5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole (PubChem CID 159261317) has the molecular formula C30H20Cl4N12O4 and a molecular weight of 754.38 g/mol. Its IUPAC name is 2-[(4-amino-5-chloro-1H-benzimidazol-2-yl)methyl]-5-chloro-1H-benzimidazol-4-amine;5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-amino-5-chloro-1H-benzimidazol-2-yl)methyl]-5-chloro-1H-benzimidazol-4-amine;5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole
PubChem CID159261317
Molecular FormulaC30H20Cl4N12O4
Molecular Weight754.38 g/mol
Exact Mass752.05
IUPAC Name2-[(4-amino-5-chloro-1H-benzimidazol-2-yl)methyl]-5-chloro-1H-benzimidazol-4-amine;5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole
SMILESNc1c(Cl)ccc2[nH]c(Cc3nc4c(N)c(Cl)ccc4[nH]3)nc12.O=[N+]([O-])c1c(Cl)ccc2[nH]c(Cc3nc4c([N+](=O)[O-])c(Cl)ccc4[nH]3)nc12
InChIInChI=1S/C15H8Cl2N6O4.C15H12Cl2N6/c16-6-1-3-8-12(14(6)22(24)25)20-10(18-8)5-11-19-9-4-2-7(17)15(23(26)27)13(9)21-11;16-6-1-3-8-14(12(6)18)22-10(20-8)5-11-21-9-4-2-7(17)13(19)15(9)23-11/h1-4H,5H2,(H,18,20)(H,19,21);1-4H,5,18-19H2,(H,20,22)(H,21,23)
InChIKeyKWNTVMQMSAGGIQ-UHFFFAOYSA-N
XLogP7.65
TPSA253.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.38
LogP ≤ 57.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,6-dichloro-2-nitroaniline
CID 3576459
5-chloro-4-nitro-2-phenylsulfanyl-1H-benzimidazole
CID 86062551
5-bromo-6-chloro-2-ethyl-4-nitro-1H-benzimidazole
CID 10756937
5-nitro-1H-benzimidazole-2,4-diamine
CID 131052112
3-chloro-6-fluoro-2-nitroaniline
CID 123133688
2-(chloromethyl)-4-methyl-5-nitro-1H-benzimidazole
CID 130053119
5-chloro-2-(chloromethyl)-4-fluoro-1H-benzimidazole
CID 130658186
3-(5-chloro-4-methyl-1H-benzimidazol-2-yl)propanoic acid
CID 84629227
4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
1-(3-amino-4-chloro-2-nitrophenyl)ethanone
CID 13355782
2-benzyl-4-ethoxy-5-nitro-1H-benzimidazole
CID 158251735
4-chloro-2-[(2-methoxyphenyl)methyl]-1H-benzimidazole
CID 60979217

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-chloro-1H-benzimidazol-2-yl)methyl]-5-chloro-1H-benzimidazol-4-amine;5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole?
The IUPAC name of 2-[(4-amino-5-chloro-1H-benzimidazol-2-yl)methyl]-5-chloro-1H-benzimidazol-4-amine;5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole (CID 159261317) is 2-[(4-amino-5-chloro-1H-benzimidazol-2-yl)methyl]-5-chloro-1H-benzimidazol-4-amine;5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole.
What is the SMILES notation for 2-[(4-amino-5-chloro-1H-benzimidazol-2-yl)methyl]-5-chloro-1H-benzimidazol-4-amine;5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole?
The canonical SMILES for 2-[(4-amino-5-chloro-1H-benzimidazol-2-yl)methyl]-5-chloro-1H-benzimidazol-4-amine;5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole is Nc1c(Cl)ccc2[nH]c(Cc3nc4c(N)c(Cl)ccc4[nH]3)nc12.O=[N+]([O-])c1c(Cl)ccc2[nH]c(Cc3nc4c([N+](=O)[O-])c(Cl)ccc4[nH]3)nc12.
What is the InChIKey of 2-[(4-amino-5-chloro-1H-benzimidazol-2-yl)methyl]-5-chloro-1H-benzimidazol-4-amine;5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole?
The InChIKey is KWNTVMQMSAGGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2N6O4.C15H12Cl2N6/c16-6-1-3-8-12(14(6)22(24)25)20-10(18-8)5-11-19-9-4-2-7(17)15(23(26)27)13(9)21-11;16-6-1-3-8-14(12(6)18)22-10(20-8)5-11-21-9-4-2-7(17)13(19)15(9)23-11/h1-4H,5H2,(H,18,20)(H,19,21);1-4H,5,18-19H2,(H,20,22)(H,21,23).
What are the key properties of 2-[(4-amino-5-chloro-1H-benzimidazol-2-yl)methyl]-5-chloro-1H-benzimidazol-4-amine;5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole?
2-[(4-amino-5-chloro-1H-benzimidazol-2-yl)methyl]-5-chloro-1H-benzimidazol-4-amine;5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole has a molecular weight of 754.38 g/mol, XLogP of 7.65, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-chloro-1H-benzimidazol-2-yl)methyl]-5-chloro-1H-benzimidazol-4-amine;5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole is sourced from PubChem (CID 159261317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).