2-[3-[9-[4-(1-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-1,2-dihydroquinolin-2-yl]carbazol-3-yl]phenyl]-N-phenylaniline

C52H41N3 — CID 90056101

About 2-[3-[9-[4-(1-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-1,2-dihydroquinolin-2-yl]carbazol-3-yl]phenyl]-N-phenylaniline

2-[3-[9-[4-(1-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-1,2-dihydroquinolin-2-yl]carbazol-3-yl]phenyl]-N-phenylaniline (PubChem CID 90056101) has the molecular formula C52H41N3 and a molecular weight of 707.92 g/mol. Its IUPAC name is 2-[3-[9-[4-(1-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-1,2-dihydroquinolin-2-yl]carbazol-3-yl]phenyl]-N-phenylaniline.

Molecular Properties

• Compound Name: 2-[3-[9-[4-(1-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-1,2-dihydroquinolin-2-yl]carbazol-3-yl]phenyl]-N-phenylaniline
• PubChem CID: 90056101
• Molecular Formula: C52H41N3
• Molecular Weight: 707.92 g/mol
• Exact Mass: 707.33
• IUPAC Name: 2-[3-[9-[4-(1-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-1,2-dihydroquinolin-2-yl]carbazol-3-yl]phenyl]-N-phenylaniline
• SMILES: CC1(C2=CC(n3c4ccccc4c4cc(-c5cccc(-c6ccccc6Nc6ccccc6)c5)ccc43)Nc3ccccc32)C=CC=C(c2ccccc2)C1
• InChI: InChI=1S/C52H41N3/c1-52(31-15-20-40(35-52)36-16-4-2-5-17-36)46-34-51(54-48-27-12-9-25-44(46)48)55-49-28-13-10-24-43(49)45-33-38(29-30-50(45)55)37-18-14-19-39(32-37)42-23-8-11-26-47(42)53-41-21-6-3-7-22-41/h2-34,51,53-54H,35H2,1H3
• InChIKey: QQSCCSPTADXLES-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 28.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.92
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[3-[9-[4-(1-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-1,2-dihydroquinolin-2-yl]carbazol-3-yl]phenyl]-N-phenylaniline (CID 90056101) is 2-[3-[9-[4-(1-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-1,2-dihydroquinolin-2-yl]carbazol-3-yl]phenyl]-N-phenylaniline.

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

The canonical SMILES for 2-[3-[9-[4-(1-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-1,2-dihydroquinolin-2-yl]carbazol-3-yl]phenyl]-N-phenylaniline is CC1(C2=CC(n3c4ccccc4c4cc(-c5cccc(-c6ccccc6Nc6ccccc6)c5)ccc43)Nc3ccccc32)C=CC=C(c2ccccc2)C1.

What is the InChIKey of 2-[3-[9-[4-(1-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-1,2-dihydroquinolin-2-yl]carbazol-3-yl]phenyl]-N-phenylaniline?

The InChIKey is QQSCCSPTADXLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41N3/c1-52(31-15-20-40(35-52)36-16-4-2-5-17-36)46-34-51(54-48-27-12-9-25-44(46)48)55-49-28-13-10-24-43(49)45-33-38(29-30-50(45)55)37-18-14-19-39(32-37)42-23-8-11-26-47(42)53-41-21-6-3-7-22-41/h2-34,51,53-54H,35H2,1H3.

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

2-[3-[9-[4-(1-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-1,2-dihydroquinolin-2-yl]carbazol-3-yl]phenyl]-N-phenylaniline has a molecular weight of 707.92 g/mol, XLogP of 13.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[9-[4-(1-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-1,2-dihydroquinolin-2-yl]carbazol-3-yl]phenyl]-N-phenylaniline is sourced from PubChem (CID 90056101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).