2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine

C26H18N6O3 — CID 142158117

IUPAC2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(-c3ccc(Oc4ccc(-c5nc6ccc([N+](=O)[O-])cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C26H18N6O3/c27-17-5-11-21-23(13-17)30-25(28-21)15-1-7-19(8-2-15)35-20-9-3-16(4-10-20)26-29-22-12-6-18(32(33)34)14-24(22)31-26/h1-14H,27H2,(H,28,30)(H,29,31)
InChIKeyDRAZKGAMDDXCBZ-UHFFFAOYSA-N
MW462.47 g/mol
LogP6.06
Rot. Bonds5

About 2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine

2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine (PubChem CID 142158117) has the molecular formula C26H18N6O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is 2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine
PubChem CID142158117
Molecular FormulaC26H18N6O3
Molecular Weight462.47 g/mol
Exact Mass462.14
IUPAC Name2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(-c3ccc(Oc4ccc(-c5nc6ccc([N+](=O)[O-])cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C26H18N6O3/c27-17-5-11-21-23(13-17)30-25(28-21)15-1-7-19(8-2-15)35-20-9-3-16(4-10-20)26-29-22-12-6-18(32(33)34)14-24(22)31-26/h1-14H,27H2,(H,28,30)(H,29,31)
InChIKeyDRAZKGAMDDXCBZ-UHFFFAOYSA-N
XLogP6.06
TPSA135.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 160698516
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686918
2-[4-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazol-5-amine
CID 3091495
2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686922
6-nitro-2-[2,3,5,6-tetrafluoro-4-(4-nitrophenoxy)phenyl]-1H-benzimidazole
CID 166491815
N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine
CID 157043965
2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole
CID 132847259
4-(6-amino-1H-benzimidazol-2-yl)benzonitrile
CID 19921448
4-(6-amino-1H-benzimidazol-2-yl)phenol
CID 763218
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine (CID 142158117) is 2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine is Nc1ccc2nc(-c3ccc(Oc4ccc(-c5nc6ccc([N+](=O)[O-])cc6[nH]5)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine?
The InChIKey is DRAZKGAMDDXCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N6O3/c27-17-5-11-21-23(13-17)30-25(28-21)15-1-7-19(8-2-15)35-20-9-3-16(4-10-20)26-29-22-12-6-18(32(33)34)14-24(22)31-26/h1-14H,27H2,(H,28,30)(H,29,31).
What are the key properties of 2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine?
2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine has a molecular weight of 462.47 g/mol, XLogP of 6.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 142158117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).