N-(6-chloro-1H-benzimidazol-2-yl)-3-nitro-5-[[2-[(3-nitrobenzoyl)amino]-3H-benzimidazol-5-yl]methyl]benzamide

C29H19ClN8O6 — CID 163400342

IUPACN-(6-chloro-1H-benzimidazol-2-yl)-3-nitro-5-[[2-[(3-nitrobenzoyl)amino]-3H-benzimidazol-5-yl]methyl]benzamide
SMILESO=C(Nc1nc2ccc(Cl)cc2[nH]1)c1cc(Cc2ccc3nc(NC(=O)c4cccc([N+](=O)[O-])c4)[nH]c3c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C29H19ClN8O6/c30-19-5-7-23-25(14-19)34-29(32-23)36-27(40)18-9-16(10-21(13-18)38(43)44)8-15-4-6-22-24(11-15)33-28(31-22)35-26(39)17-2-1-3-20(12-17)37(41)42/h1-7,9-14H,8H2,(H2,31,33,35,39)(H2,32,34,36,40)
InChIKeyDATCBVVHBPNEBR-UHFFFAOYSA-N
MW610.97 g/mol
LogP6.00
Rot. Bonds8

About N-(6-chloro-1H-benzimidazol-2-yl)-3-nitro-5-[[2-[(3-nitrobenzoyl)amino]-3H-benzimidazol-5-yl]methyl]benzamide

N-(6-chloro-1H-benzimidazol-2-yl)-3-nitro-5-[[2-[(3-nitrobenzoyl)amino]-3H-benzimidazol-5-yl]methyl]benzamide (PubChem CID 163400342) has the molecular formula C29H19ClN8O6 and a molecular weight of 610.97 g/mol. Its IUPAC name is N-(6-chloro-1H-benzimidazol-2-yl)-3-nitro-5-[[2-[(3-nitrobenzoyl)amino]-3H-benzimidazol-5-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(6-chloro-1H-benzimidazol-2-yl)-3-nitro-5-[[2-[(3-nitrobenzoyl)amino]-3H-benzimidazol-5-yl]methyl]benzamide
PubChem CID163400342
Molecular FormulaC29H19ClN8O6
Molecular Weight610.97 g/mol
Exact Mass610.11
IUPAC NameN-(6-chloro-1H-benzimidazol-2-yl)-3-nitro-5-[[2-[(3-nitrobenzoyl)amino]-3H-benzimidazol-5-yl]methyl]benzamide
SMILESO=C(Nc1nc2ccc(Cl)cc2[nH]1)c1cc(Cc2ccc3nc(NC(=O)c4cccc([N+](=O)[O-])c4)[nH]c3c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C29H19ClN8O6/c30-19-5-7-23-25(14-19)34-29(32-23)36-27(40)18-9-16(10-21(13-18)38(43)44)8-15-4-6-22-24(11-15)33-28(31-22)35-26(39)17-2-1-3-20(12-17)37(41)42/h1-7,9-14H,8H2,(H2,31,33,35,39)(H2,32,34,36,40)
InChIKeyDATCBVVHBPNEBR-UHFFFAOYSA-N
XLogP6.00
TPSA201.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.97
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1H-benzimidazol-2-yl)-3-nitro-5-[[2-[(3-nitrobenzoyl)amino]-3H-benzimidazol-5-yl]methyl]benzamide?
The IUPAC name of N-(6-chloro-1H-benzimidazol-2-yl)-3-nitro-5-[[2-[(3-nitrobenzoyl)amino]-3H-benzimidazol-5-yl]methyl]benzamide (CID 163400342) is N-(6-chloro-1H-benzimidazol-2-yl)-3-nitro-5-[[2-[(3-nitrobenzoyl)amino]-3H-benzimidazol-5-yl]methyl]benzamide.
What is the SMILES notation for N-(6-chloro-1H-benzimidazol-2-yl)-3-nitro-5-[[2-[(3-nitrobenzoyl)amino]-3H-benzimidazol-5-yl]methyl]benzamide?
The canonical SMILES for N-(6-chloro-1H-benzimidazol-2-yl)-3-nitro-5-[[2-[(3-nitrobenzoyl)amino]-3H-benzimidazol-5-yl]methyl]benzamide is O=C(Nc1nc2ccc(Cl)cc2[nH]1)c1cc(Cc2ccc3nc(NC(=O)c4cccc([N+](=O)[O-])c4)[nH]c3c2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(6-chloro-1H-benzimidazol-2-yl)-3-nitro-5-[[2-[(3-nitrobenzoyl)amino]-3H-benzimidazol-5-yl]methyl]benzamide?
The InChIKey is DATCBVVHBPNEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClN8O6/c30-19-5-7-23-25(14-19)34-29(32-23)36-27(40)18-9-16(10-21(13-18)38(43)44)8-15-4-6-22-24(11-15)33-28(31-22)35-26(39)17-2-1-3-20(12-17)37(41)42/h1-7,9-14H,8H2,(H2,31,33,35,39)(H2,32,34,36,40).
What are the key properties of N-(6-chloro-1H-benzimidazol-2-yl)-3-nitro-5-[[2-[(3-nitrobenzoyl)amino]-3H-benzimidazol-5-yl]methyl]benzamide?
N-(6-chloro-1H-benzimidazol-2-yl)-3-nitro-5-[[2-[(3-nitrobenzoyl)amino]-3H-benzimidazol-5-yl]methyl]benzamide has a molecular weight of 610.97 g/mol, XLogP of 6.00, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1H-benzimidazol-2-yl)-3-nitro-5-[[2-[(3-nitrobenzoyl)amino]-3H-benzimidazol-5-yl]methyl]benzamide is sourced from PubChem (CID 163400342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).