N-[2-chloro-4-[7-chloro-6-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide

C41H28Cl2N6O4 — CID 135460946

IUPACN-[2-chloro-4-[7-chloro-6-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide
SMILESO=C(Nc1ccc(-c2nc3ccc(NC(=O)c4ccc(/N=C/c5ccccc5O)cc4)c(Cl)c3[nH]2)cc1Cl)c1ccc(/N=C/c2ccccc2O)cc1
InChIInChI=1S/C41H28Cl2N6O4/c42-31-21-26(13-18-32(31)47-40(52)24-9-14-29(15-10-24)44-22-27-5-1-3-7-35(27)50)39-46-34-20-19-33(37(43)38(34)49-39)48-41(53)25-11-16-30(17-12-25)45-23-28-6-2-4-8-36(28)51/h1-23,50-51H,(H,46,49)(H,47,52)(H,48,53)/b44-22+,45-23+
InChIKeyWGOLMOMDEUUZSA-RMMYSIIPSA-N
MW739.62 g/mol
LogP9.95
Rot. Bonds9

About N-[2-chloro-4-[7-chloro-6-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide

N-[2-chloro-4-[7-chloro-6-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide (PubChem CID 135460946) has the molecular formula C41H28Cl2N6O4 and a molecular weight of 739.62 g/mol. Its IUPAC name is N-[2-chloro-4-[7-chloro-6-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-[2-chloro-4-[7-chloro-6-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide
PubChem CID135460946
Molecular FormulaC41H28Cl2N6O4
Molecular Weight739.62 g/mol
Exact Mass738.15
IUPAC NameN-[2-chloro-4-[7-chloro-6-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide
SMILESO=C(Nc1ccc(-c2nc3ccc(NC(=O)c4ccc(/N=C/c5ccccc5O)cc4)c(Cl)c3[nH]2)cc1Cl)c1ccc(/N=C/c2ccccc2O)cc1
InChIInChI=1S/C41H28Cl2N6O4/c42-31-21-26(13-18-32(31)47-40(52)24-9-14-29(15-10-24)44-22-27-5-1-3-7-35(27)50)39-46-34-20-19-33(37(43)38(34)49-39)48-41(53)25-11-16-30(17-12-25)45-23-28-6-2-4-8-36(28)51/h1-23,50-51H,(H,46,49)(H,47,52)(H,48,53)/b44-22+,45-23+
InChIKeyWGOLMOMDEUUZSA-RMMYSIIPSA-N
XLogP9.95
TPSA152.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.62
LogP ≤ 59.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[7-chloro-6-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of N-[2-chloro-4-[7-chloro-6-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide (CID 135460946) is N-[2-chloro-4-[7-chloro-6-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for N-[2-chloro-4-[7-chloro-6-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for N-[2-chloro-4-[7-chloro-6-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide is O=C(Nc1ccc(-c2nc3ccc(NC(=O)c4ccc(/N=C/c5ccccc5O)cc4)c(Cl)c3[nH]2)cc1Cl)c1ccc(/N=C/c2ccccc2O)cc1.
What is the InChIKey of N-[2-chloro-4-[7-chloro-6-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide?
The InChIKey is WGOLMOMDEUUZSA-RMMYSIIPSA-N. The full InChI is InChI=1S/C41H28Cl2N6O4/c42-31-21-26(13-18-32(31)47-40(52)24-9-14-29(15-10-24)44-22-27-5-1-3-7-35(27)50)39-46-34-20-19-33(37(43)38(34)49-39)48-41(53)25-11-16-30(17-12-25)45-23-28-6-2-4-8-36(28)51/h1-23,50-51H,(H,46,49)(H,47,52)(H,48,53)/b44-22+,45-23+.
What are the key properties of N-[2-chloro-4-[7-chloro-6-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide?
N-[2-chloro-4-[7-chloro-6-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide has a molecular weight of 739.62 g/mol, XLogP of 9.95, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[7-chloro-6-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135460946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).