N-[4-(5,6-dimethyl-9-phenyl-4b,5,6,7-tetrahydrocarbazol-3-yl)phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline

C50H41FN2 — CID 145377451

About N-[4-(5,6-dimethyl-9-phenyl-4b,5,6,7-tetrahydrocarbazol-3-yl)phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline

N-[4-(5,6-dimethyl-9-phenyl-4b,5,6,7-tetrahydrocarbazol-3-yl)phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline (PubChem CID 145377451) has the molecular formula C50H41FN2 and a molecular weight of 688.89 g/mol. Its IUPAC name is N-[4-(5,6-dimethyl-9-phenyl-4b,5,6,7-tetrahydrocarbazol-3-yl)phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline.

Molecular Properties

• Compound Name: N-[4-(5,6-dimethyl-9-phenyl-4b,5,6,7-tetrahydrocarbazol-3-yl)phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline
• PubChem CID: 145377451
• Molecular Formula: C50H41FN2
• Molecular Weight: 688.89 g/mol
• Exact Mass: 688.33
• IUPAC Name: N-[4-(5,6-dimethyl-9-phenyl-4b,5,6,7-tetrahydrocarbazol-3-yl)phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline
• SMILES: CC1CC=C2C(c3cc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccc(F)cc6)cc5)cc4)ccc3N2c2ccccc2)C1C
• InChI: InChI=1S/C50H41FN2/c1-34-13-31-49-50(35(34)2)47-33-41(22-32-48(47)53(49)43-11-7-4-8-12-43)40-20-29-46(30-21-40)52(44-25-16-38(17-26-44)36-9-5-3-6-10-36)45-27-18-39(19-28-45)37-14-23-42(51)24-15-37/h3-12,14-35,50H,13H2,1-2H3
• InChIKey: BVIZODLVCPKADM-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.89
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[4-(5,6-dimethyl-9-phenyl-4b,5,6,7-tetrahydrocarbazol-3-yl)phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline?

The IUPAC name of N-[4-(5,6-dimethyl-9-phenyl-4b,5,6,7-tetrahydrocarbazol-3-yl)phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline (CID 145377451) is N-[4-(5,6-dimethyl-9-phenyl-4b,5,6,7-tetrahydrocarbazol-3-yl)phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline.

What is the SMILES notation for N-[4-(5,6-dimethyl-9-phenyl-4b,5,6,7-tetrahydrocarbazol-3-yl)phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline?

The canonical SMILES for N-[4-(5,6-dimethyl-9-phenyl-4b,5,6,7-tetrahydrocarbazol-3-yl)phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline is CC1CC=C2C(c3cc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccc(F)cc6)cc5)cc4)ccc3N2c2ccccc2)C1C.

What is the InChIKey of N-[4-(5,6-dimethyl-9-phenyl-4b,5,6,7-tetrahydrocarbazol-3-yl)phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline?

The InChIKey is BVIZODLVCPKADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41FN2/c1-34-13-31-49-50(35(34)2)47-33-41(22-32-48(47)53(49)43-11-7-4-8-12-43)40-20-29-46(30-21-40)52(44-25-16-38(17-26-44)36-9-5-3-6-10-36)45-27-18-39(19-28-45)37-14-23-42(51)24-15-37/h3-12,14-35,50H,13H2,1-2H3.

What are the key properties of N-[4-(5,6-dimethyl-9-phenyl-4b,5,6,7-tetrahydrocarbazol-3-yl)phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline?

N-[4-(5,6-dimethyl-9-phenyl-4b,5,6,7-tetrahydrocarbazol-3-yl)phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline has a molecular weight of 688.89 g/mol, XLogP of 14.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5,6-dimethyl-9-phenyl-4b,5,6,7-tetrahydrocarbazol-3-yl)phenyl]-N-[4-(4-fluorophenyl)phenyl]-4-phenylaniline is sourced from PubChem (CID 145377451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).