(10E)-6-(4-chlorophenyl)-10-[(4-chlorophenyl)methylidene]-5,6,6a,7,8,9-hexahydrobenzo[b][1,4]benzodiazepine

C26H22Cl2N2 — CID 155804956

IUPAC(10E)-6-(4-chlorophenyl)-10-[(4-chlorophenyl)methylidene]-5,6,6a,7,8,9-hexahydrobenzo[b][1,4]benzodiazepine
SMILESClc1ccc(/C=C2\CCCC3C2=Nc2ccccc2NC3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22Cl2N2/c27-20-12-8-17(9-13-20)16-19-4-3-5-22-25(18-10-14-21(28)15-11-18)29-23-6-1-2-7-24(23)30-26(19)22/h1-2,6-16,22,25,29H,3-5H2/b19-16+
InChIKeyLQKIXZKXLFKWJB-KNTRCKAVSA-N
MW433.38 g/mol
LogP8.12
Rot. Bonds2

About (10E)-6-(4-chlorophenyl)-10-[(4-chlorophenyl)methylidene]-5,6,6a,7,8,9-hexahydrobenzo[b][1,4]benzodiazepine

(10E)-6-(4-chlorophenyl)-10-[(4-chlorophenyl)methylidene]-5,6,6a,7,8,9-hexahydrobenzo[b][1,4]benzodiazepine (PubChem CID 155804956) has the molecular formula C26H22Cl2N2 and a molecular weight of 433.38 g/mol. Its IUPAC name is (10E)-6-(4-chlorophenyl)-10-[(4-chlorophenyl)methylidene]-5,6,6a,7,8,9-hexahydrobenzo[b][1,4]benzodiazepine.

Molecular Properties

Compound Name(10E)-6-(4-chlorophenyl)-10-[(4-chlorophenyl)methylidene]-5,6,6a,7,8,9-hexahydrobenzo[b][1,4]benzodiazepine
PubChem CID155804956
Molecular FormulaC26H22Cl2N2
Molecular Weight433.38 g/mol
Exact Mass432.12
IUPAC Name(10E)-6-(4-chlorophenyl)-10-[(4-chlorophenyl)methylidene]-5,6,6a,7,8,9-hexahydrobenzo[b][1,4]benzodiazepine
SMILESClc1ccc(/C=C2\CCCC3C2=Nc2ccccc2NC3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H22Cl2N2/c27-20-12-8-17(9-13-20)16-19-4-3-5-22-25(18-10-14-21(28)15-11-18)29-23-6-1-2-7-24(23)30-26(19)22/h1-2,6-16,22,25,29H,3-5H2/b19-16+
InChIKeyLQKIXZKXLFKWJB-KNTRCKAVSA-N
XLogP8.12
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (10E)-6-(4-chlorophenyl)-10-[(4-chlorophenyl)methylidene]-5,6,6a,7,8,9-hexahydrobenzo[b][1,4]benzodiazepine?
The IUPAC name of (10E)-6-(4-chlorophenyl)-10-[(4-chlorophenyl)methylidene]-5,6,6a,7,8,9-hexahydrobenzo[b][1,4]benzodiazepine (CID 155804956) is (10E)-6-(4-chlorophenyl)-10-[(4-chlorophenyl)methylidene]-5,6,6a,7,8,9-hexahydrobenzo[b][1,4]benzodiazepine.
What is the SMILES notation for (10E)-6-(4-chlorophenyl)-10-[(4-chlorophenyl)methylidene]-5,6,6a,7,8,9-hexahydrobenzo[b][1,4]benzodiazepine?
The canonical SMILES for (10E)-6-(4-chlorophenyl)-10-[(4-chlorophenyl)methylidene]-5,6,6a,7,8,9-hexahydrobenzo[b][1,4]benzodiazepine is Clc1ccc(/C=C2\CCCC3C2=Nc2ccccc2NC3c2ccc(Cl)cc2)cc1.
What is the InChIKey of (10E)-6-(4-chlorophenyl)-10-[(4-chlorophenyl)methylidene]-5,6,6a,7,8,9-hexahydrobenzo[b][1,4]benzodiazepine?
The InChIKey is LQKIXZKXLFKWJB-KNTRCKAVSA-N. The full InChI is InChI=1S/C26H22Cl2N2/c27-20-12-8-17(9-13-20)16-19-4-3-5-22-25(18-10-14-21(28)15-11-18)29-23-6-1-2-7-24(23)30-26(19)22/h1-2,6-16,22,25,29H,3-5H2/b19-16+.
What are the key properties of (10E)-6-(4-chlorophenyl)-10-[(4-chlorophenyl)methylidene]-5,6,6a,7,8,9-hexahydrobenzo[b][1,4]benzodiazepine?
(10E)-6-(4-chlorophenyl)-10-[(4-chlorophenyl)methylidene]-5,6,6a,7,8,9-hexahydrobenzo[b][1,4]benzodiazepine has a molecular weight of 433.38 g/mol, XLogP of 8.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-6-(4-chlorophenyl)-10-[(4-chlorophenyl)methylidene]-5,6,6a,7,8,9-hexahydrobenzo[b][1,4]benzodiazepine is sourced from PubChem (CID 155804956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).