4-[6-(4-fluorophenyl)-4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-pyridinyl]cyclohexa-1,5-diene-1-carbonitrile

C48H31FN4 — CID 144596019

About 4-[6-(4-fluorophenyl)-4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-pyridinyl]cyclohexa-1,5-diene-1-carbonitrile

4-[6-(4-fluorophenyl)-4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-pyridinyl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 144596019) has the molecular formula C48H31FN4 and a molecular weight of 682.80 g/mol. Its IUPAC name is 4-[6-(4-fluorophenyl)-4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-pyridinyl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-(4-fluorophenyl)-4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-pyridinyl]cyclohexa-1,5-diene-1-carbonitrile
• PubChem CID: 144596019
• Molecular Formula: C48H31FN4
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.25
• IUPAC Name: 4-[6-(4-fluorophenyl)-4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-pyridinyl]cyclohexa-1,5-diene-1-carbonitrile
• SMILES: N#CC1=CCC(c2cc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)cc3)cc(-c3ccc(F)cc3)n2)C=C1
• InChI: InChI=1S/C48H31FN4/c49-36-22-18-34(19-23-36)44-29-35(28-43(51-44)33-16-14-31(30-50)15-17-33)32-20-24-38(25-21-32)53-46-13-7-5-11-40(46)42-27-26-41-39-10-4-6-12-45(39)52(47(41)48(42)53)37-8-2-1-3-9-37/h1-16,18-29,33H,17H2
• InChIKey: FDRJUMJIFNVGDN-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 46.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.80
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-fluorophenyl)-4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-pyridinyl]cyclohexa-1,5-diene-1-carbonitrile?

The IUPAC name of 4-[6-(4-fluorophenyl)-4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-pyridinyl]cyclohexa-1,5-diene-1-carbonitrile (CID 144596019) is 4-[6-(4-fluorophenyl)-4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-pyridinyl]cyclohexa-1,5-diene-1-carbonitrile.

What is the SMILES notation for 4-[6-(4-fluorophenyl)-4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-pyridinyl]cyclohexa-1,5-diene-1-carbonitrile?

The canonical SMILES for 4-[6-(4-fluorophenyl)-4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-pyridinyl]cyclohexa-1,5-diene-1-carbonitrile is N#CC1=CCC(c2cc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)cc3)cc(-c3ccc(F)cc3)n2)C=C1.

What is the InChIKey of 4-[6-(4-fluorophenyl)-4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-pyridinyl]cyclohexa-1,5-diene-1-carbonitrile?

The InChIKey is FDRJUMJIFNVGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31FN4/c49-36-22-18-34(19-23-36)44-29-35(28-43(51-44)33-16-14-31(30-50)15-17-33)32-20-24-38(25-21-32)53-46-13-7-5-11-40(46)42-27-26-41-39-10-4-6-12-45(39)52(47(41)48(42)53)37-8-2-1-3-9-37/h1-16,18-29,33H,17H2.

What are the key properties of 4-[6-(4-fluorophenyl)-4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-pyridinyl]cyclohexa-1,5-diene-1-carbonitrile?

4-[6-(4-fluorophenyl)-4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-pyridinyl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 682.80 g/mol, XLogP of 12.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-fluorophenyl)-4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-pyridinyl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 144596019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).