1-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3,5-diphenylbenzene

C46H39Cl — CID 170007749

IUPAC1-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3,5-diphenylbenzene
SMILESClC1=C(/C=C\c2cc(-c3ccccc3)cc(-c3ccccc3)c2)CCC/C1=C\CC1C=C(c2ccccc2)CC(c2ccccc2)=C1
InChIInChI=1S/C46H39Cl/c47-46-40(26-24-34-28-42(36-14-5-1-6-15-36)32-43(29-34)37-16-7-2-8-17-37)22-13-23-41(46)27-25-35-30-44(38-18-9-3-10-19-38)33-45(31-35)39-20-11-4-12-21-39/h1-12,14-21,24,26-32,35H,13,22-23,25,33H2/b26-24-,41-27+
InChIKeyCUQOVLAYFLWZQS-AODMFDTBSA-N
MW627.27 g/mol
LogP13.21
Rot. Bonds8

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

1-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3,5-diphenylbenzene (PubChem CID 170007749) has the molecular formula C46H39Cl and a molecular weight of 627.27 g/mol. Its IUPAC name is 1-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3,5-diphenylbenzene.

Molecular Properties

Compound Name1-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3,5-diphenylbenzene
PubChem CID170007749
Molecular FormulaC46H39Cl
Molecular Weight627.27 g/mol
Exact Mass626.27
IUPAC Name1-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3,5-diphenylbenzene
SMILESClC1=C(/C=C\c2cc(-c3ccccc3)cc(-c3ccccc3)c2)CCC/C1=C\CC1C=C(c2ccccc2)CC(c2ccccc2)=C1
InChIInChI=1S/C46H39Cl/c47-46-40(26-24-34-28-42(36-14-5-1-6-15-36)32-43(29-34)37-16-7-2-8-17-37)22-13-23-41(46)27-25-35-30-44(38-18-9-3-10-19-38)33-45(31-35)39-20-11-4-12-21-39/h1-12,14-21,24,26-32,35H,13,22-23,25,33H2/b26-24-,41-27+
InChIKeyCUQOVLAYFLWZQS-AODMFDTBSA-N
XLogP13.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.27
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3,5-diphenylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3,5-diphenylbenzene?
The IUPAC name of 1-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3,5-diphenylbenzene (CID 170007749) is 1-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3,5-diphenylbenzene.
What is the SMILES notation for 1-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3,5-diphenylbenzene?
The canonical SMILES for 1-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3,5-diphenylbenzene is ClC1=C(/C=C\c2cc(-c3ccccc3)cc(-c3ccccc3)c2)CCC/C1=C\CC1C=C(c2ccccc2)CC(c2ccccc2)=C1.
What is the InChIKey of 1-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3,5-diphenylbenzene?
The InChIKey is CUQOVLAYFLWZQS-AODMFDTBSA-N. The full InChI is InChI=1S/C46H39Cl/c47-46-40(26-24-34-28-42(36-14-5-1-6-15-36)32-43(29-34)37-16-7-2-8-17-37)22-13-23-41(46)27-25-35-30-44(38-18-9-3-10-19-38)33-45(31-35)39-20-11-4-12-21-39/h1-12,14-21,24,26-32,35H,13,22-23,25,33H2/b26-24-,41-27+.
What are the key properties of 1-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3,5-diphenylbenzene?
1-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3,5-diphenylbenzene has a molecular weight of 627.27 g/mol, XLogP of 13.21, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-yl)ethylidene]cyclohexen-1-yl]ethenyl]-3,5-diphenylbenzene is sourced from PubChem (CID 170007749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).