1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]anthracene-2-carbonitrile

C36H26ClFN2 — CID 139329703

IUPAC1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]anthracene-2-carbonitrile
SMILESN#Cc1c(C2CCC(c3ccnc4ccc(F)cc34)CC2)cc2cc3ccccc3cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C36H26ClFN2/c37-28-11-9-24(10-12-28)36-32-18-26-4-2-1-3-25(26)17-27(32)19-31(34(36)21-39)23-7-5-22(6-8-23)30-15-16-40-35-14-13-29(38)20-33(30)35/h1-4,9-20,22-23H,5-8H2
InChIKeyOIBROXYSWXAURA-UHFFFAOYSA-N
MW541.07 g/mol
LogP10.31
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]anthracene-2-carbonitrile

1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]anthracene-2-carbonitrile (PubChem CID 139329703) has the molecular formula C36H26ClFN2 and a molecular weight of 541.07 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]anthracene-2-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]anthracene-2-carbonitrile
PubChem CID139329703
Molecular FormulaC36H26ClFN2
Molecular Weight541.07 g/mol
Exact Mass540.18
IUPAC Name1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]anthracene-2-carbonitrile
SMILESN#Cc1c(C2CCC(c3ccnc4ccc(F)cc34)CC2)cc2cc3ccccc3cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C36H26ClFN2/c37-28-11-9-24(10-12-28)36-32-18-26-4-2-1-3-25(26)17-27(32)19-31(34(36)21-39)23-7-5-22(6-8-23)30-15-16-40-35-14-13-29(38)20-33(30)35/h1-4,9-20,22-23H,5-8H2
InChIKeyOIBROXYSWXAURA-UHFFFAOYSA-N
XLogP10.31
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]anthracene-2-carbonitrile?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]anthracene-2-carbonitrile (CID 139329703) is 1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]anthracene-2-carbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]anthracene-2-carbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]anthracene-2-carbonitrile is N#Cc1c(C2CCC(c3ccnc4ccc(F)cc34)CC2)cc2cc3ccccc3cc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]anthracene-2-carbonitrile?
The InChIKey is OIBROXYSWXAURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26ClFN2/c37-28-11-9-24(10-12-28)36-32-18-26-4-2-1-3-25(26)17-27(32)19-31(34(36)21-39)23-7-5-22(6-8-23)30-15-16-40-35-14-13-29(38)20-33(30)35/h1-4,9-20,22-23H,5-8H2.
What are the key properties of 1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]anthracene-2-carbonitrile?
1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]anthracene-2-carbonitrile has a molecular weight of 541.07 g/mol, XLogP of 10.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]anthracene-2-carbonitrile is sourced from PubChem (CID 139329703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).