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

C38H30ClFN2 — CID 139331711

IUPAC1-(4-chlorophenyl)-3-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]anthracene-2-carbonitrile
SMILESCC(c1cc2cc3ccccc3cc2c(-c2ccc(Cl)cc2)c1C#N)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C38H30ClFN2/c1-23(24-6-8-25(9-7-24)32-16-17-42-37-15-14-31(40)21-35(32)37)33-20-29-18-27-4-2-3-5-28(27)19-34(29)38(36(33)22-41)26-10-12-30(39)13-11-26/h2-5,10-21,23-25H,6-9H2,1H3
InChIKeyVAIQAAYVTDCXCT-UHFFFAOYSA-N
MW569.12 g/mol
LogP10.95
Rot. Bonds4

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

1-(4-chlorophenyl)-3-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]anthracene-2-carbonitrile (PubChem CID 139331711) has the molecular formula C38H30ClFN2 and a molecular weight of 569.12 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]anthracene-2-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]anthracene-2-carbonitrile
PubChem CID139331711
Molecular FormulaC38H30ClFN2
Molecular Weight569.12 g/mol
Exact Mass568.21
IUPAC Name1-(4-chlorophenyl)-3-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]anthracene-2-carbonitrile
SMILESCC(c1cc2cc3ccccc3cc2c(-c2ccc(Cl)cc2)c1C#N)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C38H30ClFN2/c1-23(24-6-8-25(9-7-24)32-16-17-42-37-15-14-31(40)21-35(32)37)33-20-29-18-27-4-2-3-5-28(27)19-34(29)38(36(33)22-41)26-10-12-30(39)13-11-26/h2-5,10-21,23-25H,6-9H2,1H3
InChIKeyVAIQAAYVTDCXCT-UHFFFAOYSA-N
XLogP10.95
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.12
LogP ≤ 510.95
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-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]anthracene-2-carbonitrile?
The IUPAC name of 1-(4-chlorophenyl)-3-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]anthracene-2-carbonitrile (CID 139331711) is 1-(4-chlorophenyl)-3-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]anthracene-2-carbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]anthracene-2-carbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)-3-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]anthracene-2-carbonitrile is CC(c1cc2cc3ccccc3cc2c(-c2ccc(Cl)cc2)c1C#N)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]anthracene-2-carbonitrile?
The InChIKey is VAIQAAYVTDCXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30ClFN2/c1-23(24-6-8-25(9-7-24)32-16-17-42-37-15-14-31(40)21-35(32)37)33-20-29-18-27-4-2-3-5-28(27)19-34(29)38(36(33)22-41)26-10-12-30(39)13-11-26/h2-5,10-21,23-25H,6-9H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]anthracene-2-carbonitrile?
1-(4-chlorophenyl)-3-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]anthracene-2-carbonitrile has a molecular weight of 569.12 g/mol, XLogP of 10.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]anthracene-2-carbonitrile is sourced from PubChem (CID 139331711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).