4-[5-(4-cyano-6-methylcyclohexa-1,3-dien-1-yl)-2,4-bis[4-(4-fluorophenyl)phenyl]-3-iminocyclopenta-1,4-dien-1-yl]benzonitrile

C44H29F2N3 — CID 145280823

IUPAC4-[5-(4-cyano-6-methylcyclohexa-1,3-dien-1-yl)-2,4-bis[4-(4-fluorophenyl)phenyl]-3-iminocyclopenta-1,4-dien-1-yl]benzonitrile
SMILES[H]/N=C1/C(c2ccc(-c3ccc(F)cc3)cc2)=C(C2=CC=C(C#N)CC2C)C(c2ccc(C#N)cc2)=C1c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C44H29F2N3/c1-27-24-29(26-48)4-23-39(27)43-40(34-5-2-28(25-47)3-6-34)41(35-11-7-30(8-12-35)32-15-19-37(45)20-16-32)44(49)42(43)36-13-9-31(10-14-36)33-17-21-38(46)22-18-33/h2-23,27,49H,24H2,1H3/b49-44+
InChIKeyJEQDFIWAMWGPLR-NRTURQFVSA-N
MW637.73 g/mol
LogP10.98
Rot. Bonds6

About 4-[5-(4-cyano-6-methylcyclohexa-1,3-dien-1-yl)-2,4-bis[4-(4-fluorophenyl)phenyl]-3-iminocyclopenta-1,4-dien-1-yl]benzonitrile

4-[5-(4-cyano-6-methylcyclohexa-1,3-dien-1-yl)-2,4-bis[4-(4-fluorophenyl)phenyl]-3-iminocyclopenta-1,4-dien-1-yl]benzonitrile (PubChem CID 145280823) has the molecular formula C44H29F2N3 and a molecular weight of 637.73 g/mol. Its IUPAC name is 4-[5-(4-cyano-6-methylcyclohexa-1,3-dien-1-yl)-2,4-bis[4-(4-fluorophenyl)phenyl]-3-iminocyclopenta-1,4-dien-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-cyano-6-methylcyclohexa-1,3-dien-1-yl)-2,4-bis[4-(4-fluorophenyl)phenyl]-3-iminocyclopenta-1,4-dien-1-yl]benzonitrile
PubChem CID145280823
Molecular FormulaC44H29F2N3
Molecular Weight637.73 g/mol
Exact Mass637.23
IUPAC Name4-[5-(4-cyano-6-methylcyclohexa-1,3-dien-1-yl)-2,4-bis[4-(4-fluorophenyl)phenyl]-3-iminocyclopenta-1,4-dien-1-yl]benzonitrile
SMILES[H]/N=C1/C(c2ccc(-c3ccc(F)cc3)cc2)=C(C2=CC=C(C#N)CC2C)C(c2ccc(C#N)cc2)=C1c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C44H29F2N3/c1-27-24-29(26-48)4-23-39(27)43-40(34-5-2-28(25-47)3-6-34)41(35-11-7-30(8-12-35)32-15-19-37(45)20-16-32)44(49)42(43)36-13-9-31(10-14-36)33-17-21-38(46)22-18-33/h2-23,27,49H,24H2,1H3/b49-44+
InChIKeyJEQDFIWAMWGPLR-NRTURQFVSA-N
XLogP10.98
TPSA71.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.73
LogP ≤ 510.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyano-6-methylcyclohexa-1,3-dien-1-yl)-2,4-bis[4-(4-fluorophenyl)phenyl]-3-iminocyclopenta-1,4-dien-1-yl]benzonitrile?
The IUPAC name of 4-[5-(4-cyano-6-methylcyclohexa-1,3-dien-1-yl)-2,4-bis[4-(4-fluorophenyl)phenyl]-3-iminocyclopenta-1,4-dien-1-yl]benzonitrile (CID 145280823) is 4-[5-(4-cyano-6-methylcyclohexa-1,3-dien-1-yl)-2,4-bis[4-(4-fluorophenyl)phenyl]-3-iminocyclopenta-1,4-dien-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-cyano-6-methylcyclohexa-1,3-dien-1-yl)-2,4-bis[4-(4-fluorophenyl)phenyl]-3-iminocyclopenta-1,4-dien-1-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-cyano-6-methylcyclohexa-1,3-dien-1-yl)-2,4-bis[4-(4-fluorophenyl)phenyl]-3-iminocyclopenta-1,4-dien-1-yl]benzonitrile is [H]/N=C1/C(c2ccc(-c3ccc(F)cc3)cc2)=C(C2=CC=C(C#N)CC2C)C(c2ccc(C#N)cc2)=C1c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[5-(4-cyano-6-methylcyclohexa-1,3-dien-1-yl)-2,4-bis[4-(4-fluorophenyl)phenyl]-3-iminocyclopenta-1,4-dien-1-yl]benzonitrile?
The InChIKey is JEQDFIWAMWGPLR-NRTURQFVSA-N. The full InChI is InChI=1S/C44H29F2N3/c1-27-24-29(26-48)4-23-39(27)43-40(34-5-2-28(25-47)3-6-34)41(35-11-7-30(8-12-35)32-15-19-37(45)20-16-32)44(49)42(43)36-13-9-31(10-14-36)33-17-21-38(46)22-18-33/h2-23,27,49H,24H2,1H3/b49-44+.
What are the key properties of 4-[5-(4-cyano-6-methylcyclohexa-1,3-dien-1-yl)-2,4-bis[4-(4-fluorophenyl)phenyl]-3-iminocyclopenta-1,4-dien-1-yl]benzonitrile?
4-[5-(4-cyano-6-methylcyclohexa-1,3-dien-1-yl)-2,4-bis[4-(4-fluorophenyl)phenyl]-3-iminocyclopenta-1,4-dien-1-yl]benzonitrile has a molecular weight of 637.73 g/mol, XLogP of 10.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-cyano-6-methylcyclohexa-1,3-dien-1-yl)-2,4-bis[4-(4-fluorophenyl)phenyl]-3-iminocyclopenta-1,4-dien-1-yl]benzonitrile is sourced from PubChem (CID 145280823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).