4-(N-[4-(10-dibenzothiophen-3-yl-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

C48H32N2S — CID 90307966

About 4-(N-[4-(10-dibenzothiophen-3-yl-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-dibenzothiophen-3-yl-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 90307966) has the molecular formula C48H32N2S and a molecular weight of 668.87 g/mol. Its IUPAC name is 4-(N-[4-(10-dibenzothiophen-3-yl-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-dibenzothiophen-3-yl-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: 90307966
• Molecular Formula: C48H32N2S
• Molecular Weight: 668.87 g/mol
• Exact Mass: 668.23
• IUPAC Name: 4-(N-[4-(10-dibenzothiophen-3-yl-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(N(c4ccccc4)c4ccc(C#N)cc4)cc3)cc3ccc4cc(-c5ccc6c(c5)sc5ccccc56)cc1c4c23
• InChI: InChI=1S/C48H32N2S/c1-48(2)42-26-35(31-16-21-39(22-17-31)50(37-8-4-3-5-9-37)38-19-12-30(29-49)13-20-38)24-33-14-15-34-25-36(27-43(48)47(34)46(33)42)32-18-23-41-40-10-6-7-11-44(40)51-45(41)28-32/h3-28H,1-2H3
• InChIKey: WDYHWANKUTVPTB-UHFFFAOYSA-N
• XLogP: 13.68
• TPSA: 27.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.87
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-dibenzothiophen-3-yl-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-dibenzothiophen-3-yl-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 90307966) is 4-(N-[4-(10-dibenzothiophen-3-yl-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-dibenzothiophen-3-yl-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-dibenzothiophen-3-yl-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(N(c4ccccc4)c4ccc(C#N)cc4)cc3)cc3ccc4cc(-c5ccc6c(c5)sc5ccccc56)cc1c4c23.

What is the InChIKey of 4-(N-[4-(10-dibenzothiophen-3-yl-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 WDYHWANKUTVPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2S/c1-48(2)42-26-35(31-16-21-39(22-17-31)50(37-8-4-3-5-9-37)38-19-12-30(29-49)13-20-38)24-33-14-15-34-25-36(27-43(48)47(34)46(33)42)32-18-23-41-40-10-6-7-11-44(40)51-45(41)28-32/h3-28H,1-2H3.

What are the key properties of 4-(N-[4-(10-dibenzothiophen-3-yl-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-dibenzothiophen-3-yl-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 668.87 g/mol, XLogP of 13.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[4-(10-dibenzothiophen-3-yl-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 90307966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).