N-[4-chloro-2-[3,5-dichloro-4-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide

C41H27Cl3N6O4 — CID 135406334

IUPACN-[4-chloro-2-[3,5-dichloro-4-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide
SMILESO=C(Nc1ccc2nc(-c3cc(Cl)c(NC(=O)c4ccc(/N=C/c5ccccc5O)cc4)c(Cl)c3)[nH]c2c1Cl)c1ccc(/N=C/c2ccccc2O)cc1
InChIInChI=1S/C41H27Cl3N6O4/c42-30-19-27(20-31(43)37(30)50-41(54)24-11-15-29(16-12-24)46-22-26-6-2-4-8-35(26)52)39-47-33-18-17-32(36(44)38(33)49-39)48-40(53)23-9-13-28(14-10-23)45-21-25-5-1-3-7-34(25)51/h1-22,51-52H,(H,47,49)(H,48,53)(H,50,54)/b45-21+,46-22+
InChIKeyHAHBHHLLGMXCLI-BJAZEXQTSA-N
MW774.06 g/mol
LogP10.61
Rot. Bonds9

About N-[4-chloro-2-[3,5-dichloro-4-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide

N-[4-chloro-2-[3,5-dichloro-4-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide (PubChem CID 135406334) has the molecular formula C41H27Cl3N6O4 and a molecular weight of 774.06 g/mol. Its IUPAC name is N-[4-chloro-2-[3,5-dichloro-4-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-[4-chloro-2-[3,5-dichloro-4-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide
PubChem CID135406334
Molecular FormulaC41H27Cl3N6O4
Molecular Weight774.06 g/mol
Exact Mass772.12
IUPAC NameN-[4-chloro-2-[3,5-dichloro-4-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide
SMILESO=C(Nc1ccc2nc(-c3cc(Cl)c(NC(=O)c4ccc(/N=C/c5ccccc5O)cc4)c(Cl)c3)[nH]c2c1Cl)c1ccc(/N=C/c2ccccc2O)cc1
InChIInChI=1S/C41H27Cl3N6O4/c42-30-19-27(20-31(43)37(30)50-41(54)24-11-15-29(16-12-24)46-22-26-6-2-4-8-35(26)52)39-47-33-18-17-32(36(44)38(33)49-39)48-40(53)23-9-13-28(14-10-23)45-21-25-5-1-3-7-34(25)51/h1-22,51-52H,(H,47,49)(H,48,53)(H,50,54)/b45-21+,46-22+
InChIKeyHAHBHHLLGMXCLI-BJAZEXQTSA-N
XLogP10.61
TPSA152.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.06
LogP ≤ 510.61
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-[4-chloro-2-[3,5-dichloro-4-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of N-[4-chloro-2-[3,5-dichloro-4-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide (CID 135406334) is N-[4-chloro-2-[3,5-dichloro-4-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for N-[4-chloro-2-[3,5-dichloro-4-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for N-[4-chloro-2-[3,5-dichloro-4-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide is O=C(Nc1ccc2nc(-c3cc(Cl)c(NC(=O)c4ccc(/N=C/c5ccccc5O)cc4)c(Cl)c3)[nH]c2c1Cl)c1ccc(/N=C/c2ccccc2O)cc1.
What is the InChIKey of N-[4-chloro-2-[3,5-dichloro-4-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide?
The InChIKey is HAHBHHLLGMXCLI-BJAZEXQTSA-N. The full InChI is InChI=1S/C41H27Cl3N6O4/c42-30-19-27(20-31(43)37(30)50-41(54)24-11-15-29(16-12-24)46-22-26-6-2-4-8-35(26)52)39-47-33-18-17-32(36(44)38(33)49-39)48-40(53)23-9-13-28(14-10-23)45-21-25-5-1-3-7-34(25)51/h1-22,51-52H,(H,47,49)(H,48,53)(H,50,54)/b45-21+,46-22+.
What are the key properties of N-[4-chloro-2-[3,5-dichloro-4-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide?
N-[4-chloro-2-[3,5-dichloro-4-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide has a molecular weight of 774.06 g/mol, XLogP of 10.61, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[3,5-dichloro-4-[[4-[(2-hydroxyphenyl)methylideneamino]benzoyl]amino]phenyl]-3H-benzimidazol-5-yl]-4-[(2-hydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135406334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).