4-(N-[4-[10-(4-fluorophenyl)-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]phenyl]anilino)benzonitrile

C42H29FN2 — CID 90307949

About 4-(N-[4-[10-(4-fluorophenyl)-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]phenyl]anilino)benzonitrile

4-(N-[4-[10-(4-fluorophenyl)-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]phenyl]anilino)benzonitrile (PubChem CID 90307949) has the molecular formula C42H29FN2 and a molecular weight of 580.71 g/mol. Its IUPAC name is 4-(N-[4-[10-(4-fluorophenyl)-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]phenyl]anilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[4-[10-(4-fluorophenyl)-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]phenyl]anilino)benzonitrile
• PubChem CID: 90307949
• Molecular Formula: C42H29FN2
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.23
• IUPAC Name: 4-(N-[4-[10-(4-fluorophenyl)-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]phenyl]anilino)benzonitrile
• SMILES: CC1(C)c2cc(-c3ccc(F)cc3)cc3ccc4cc(-c5ccc(N(c6ccccc6)c6ccc(C#N)cc6)cc5)cc1c4c23
• InChI: InChI=1S/C42H29FN2/c1-42(2)38-24-32(28-12-16-34(43)17-13-28)22-30-10-11-31-23-33(25-39(42)41(31)40(30)38)29-14-20-37(21-15-29)45(35-6-4-3-5-7-35)36-18-8-27(26-44)9-19-36/h3-25H,1-2H3
• InChIKey: IJMHEKGFBQOLCT-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(N-[4-[10-(4-fluorophenyl)-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]phenyl]anilino)benzonitrile?

The IUPAC name of 4-(N-[4-[10-(4-fluorophenyl)-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]phenyl]anilino)benzonitrile (CID 90307949) is 4-(N-[4-[10-(4-fluorophenyl)-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]phenyl]anilino)benzonitrile.

What is the SMILES notation for 4-(N-[4-[10-(4-fluorophenyl)-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]phenyl]anilino)benzonitrile?

The canonical SMILES for 4-(N-[4-[10-(4-fluorophenyl)-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]phenyl]anilino)benzonitrile is CC1(C)c2cc(-c3ccc(F)cc3)cc3ccc4cc(-c5ccc(N(c6ccccc6)c6ccc(C#N)cc6)cc5)cc1c4c23.

What is the InChIKey of 4-(N-[4-[10-(4-fluorophenyl)-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]phenyl]anilino)benzonitrile?

The InChIKey is IJMHEKGFBQOLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29FN2/c1-42(2)38-24-32(28-12-16-34(43)17-13-28)22-30-10-11-31-23-33(25-39(42)41(31)40(30)38)29-14-20-37(21-15-29)45(35-6-4-3-5-7-35)36-18-8-27(26-44)9-19-36/h3-25H,1-2H3.

What are the key properties of 4-(N-[4-[10-(4-fluorophenyl)-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]phenyl]anilino)benzonitrile?

4-(N-[4-[10-(4-fluorophenyl)-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]phenyl]anilino)benzonitrile has a molecular weight of 580.71 g/mol, XLogP of 11.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[4-[10-(4-fluorophenyl)-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]phenyl]anilino)benzonitrile is sourced from PubChem (CID 90307949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).