2-phenyl-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]aniline

C54H40N2 — CID 167194962

About 2-phenyl-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]aniline

2-phenyl-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]aniline (PubChem CID 167194962) has the molecular formula C54H40N2 and a molecular weight of 716.93 g/mol. Its IUPAC name is 2-phenyl-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 2-phenyl-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]aniline
• PubChem CID: 167194962
• Molecular Formula: C54H40N2
• Molecular Weight: 716.93 g/mol
• Exact Mass: 716.32
• IUPAC Name: 2-phenyl-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]aniline
• SMILES: C1=CC(c2ccccc2)CC=C1c1ccc(N(c2cccc(-c3cccc4c3c3ccccc3n4-c3ccccc3)c2)c2ccccc2-c2ccccc2)cc1
• InChI: InChI=1S/C54H40N2/c1-4-16-39(17-5-1)40-30-32-41(33-31-40)42-34-36-46(37-35-42)55(51-27-12-10-24-48(51)43-18-6-2-7-19-43)47-23-14-20-44(38-47)49-26-15-29-53-54(49)50-25-11-13-28-52(50)56(53)45-21-8-3-9-22-45/h1-30,32-38,40H,31H2
• InChIKey: BJLIQJQVDANKOS-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.93
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]aniline?

The IUPAC name of 2-phenyl-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]aniline (CID 167194962) is 2-phenyl-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]aniline.

What is the SMILES notation for 2-phenyl-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]aniline?

The canonical SMILES for 2-phenyl-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]aniline is C1=CC(c2ccccc2)CC=C1c1ccc(N(c2cccc(-c3cccc4c3c3ccccc3n4-c3ccccc3)c2)c2ccccc2-c2ccccc2)cc1.

What is the InChIKey of 2-phenyl-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]aniline?

The InChIKey is BJLIQJQVDANKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2/c1-4-16-39(17-5-1)40-30-32-41(33-31-40)42-34-36-46(37-35-42)55(51-27-12-10-24-48(51)43-18-6-2-7-19-43)47-23-14-20-44(38-47)49-26-15-29-53-54(49)50-25-11-13-28-52(50)56(53)45-21-8-3-9-22-45/h1-30,32-38,40H,31H2.

What are the key properties of 2-phenyl-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]aniline?

2-phenyl-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]aniline has a molecular weight of 716.93 g/mol, XLogP of 14.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-N-[3-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(4-phenylcyclohexa-1,5-dien-1-yl)phenyl]aniline is sourced from PubChem (CID 167194962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).