4-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylpyridine

C45H36ClN — CID 160798082

About 4-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylpyridine

4-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylpyridine (PubChem CID 160798082) has the molecular formula C45H36ClN and a molecular weight of 626.24 g/mol. Its IUPAC name is 4-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylpyridine.

Molecular Properties

• Compound Name: 4-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylpyridine
• PubChem CID: 160798082
• Molecular Formula: C45H36ClN
• Molecular Weight: 626.24 g/mol
• Exact Mass: 625.25
• IUPAC Name: 4-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylpyridine
• SMILES: ClC1=C(/C=C\c2cc(-c3ccccc3)nc(-c3ccccc3)c2)CCC/C1=C\C=C1C=C(c2ccccc2)CC(c2ccccc2)=C1
• InChI: InChI=1S/C45H36ClN/c46-45-39(26-24-33-28-41(35-14-5-1-6-15-35)32-42(29-33)36-16-7-2-8-17-36)22-13-23-40(45)27-25-34-30-43(37-18-9-3-10-19-37)47-44(31-34)38-20-11-4-12-21-38/h1-12,14-21,24-31H,13,22-23,32H2/b27-25-,39-26+
• InChIKey: IKPJLOSJYOZPLZ-WNNLRZPPSA-N
• XLogP: 12.53
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.24
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylpyridine?

The IUPAC name of 4-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylpyridine (CID 160798082) is 4-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylpyridine.

What is the SMILES notation for 4-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylpyridine?

The canonical SMILES for 4-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylpyridine is ClC1=C(/C=C\c2cc(-c3ccccc3)nc(-c3ccccc3)c2)CCC/C1=C\C=C1C=C(c2ccccc2)CC(c2ccccc2)=C1.

What is the InChIKey of 4-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylpyridine?

The InChIKey is IKPJLOSJYOZPLZ-WNNLRZPPSA-N. The full InChI is InChI=1S/C45H36ClN/c46-45-39(26-24-33-28-41(35-14-5-1-6-15-35)32-42(29-33)36-16-7-2-8-17-36)22-13-23-40(45)27-25-34-30-43(37-18-9-3-10-19-37)47-44(31-34)38-20-11-4-12-21-38/h1-12,14-21,24-31H,13,22-23,32H2/b27-25-,39-26+.

What are the key properties of 4-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylpyridine?

4-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylpyridine has a molecular weight of 626.24 g/mol, XLogP of 12.53, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylpyridine is sourced from PubChem (CID 160798082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).