N,9-diphenyl-N-[4-[4-[2-phenyl-2-(9-phenylcarbazol-3-yl)ethyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazol-3-amine

C62H47N3 — CID 123492493

About N,9-diphenyl-N-[4-[4-[2-phenyl-2-(9-phenylcarbazol-3-yl)ethyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazol-3-amine

N,9-diphenyl-N-[4-[4-[2-phenyl-2-(9-phenylcarbazol-3-yl)ethyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazol-3-amine (PubChem CID 123492493) has the molecular formula C62H47N3 and a molecular weight of 834.08 g/mol. Its IUPAC name is N,9-diphenyl-N-[4-[4-[2-phenyl-2-(9-phenylcarbazol-3-yl)ethyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazol-3-amine.

Molecular Properties

• Compound Name: N,9-diphenyl-N-[4-[4-[2-phenyl-2-(9-phenylcarbazol-3-yl)ethyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazol-3-amine
• PubChem CID: 123492493
• Molecular Formula: C62H47N3
• Molecular Weight: 834.08 g/mol
• Exact Mass: 833.38
• IUPAC Name: N,9-diphenyl-N-[4-[4-[2-phenyl-2-(9-phenylcarbazol-3-yl)ethyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazol-3-amine
• SMILES: C1=CC(c2ccc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)CC=C1CC(c1ccccc1)c1ccc2c(c1)c1ccccc1n2-c1ccccc1
• InChI: InChI=1S/C62H47N3/c1-5-17-47(18-6-1)56(48-35-39-61-57(42-48)54-25-13-15-27-59(54)64(61)50-21-9-3-10-22-50)41-44-29-31-45(32-30-44)46-33-36-52(37-34-46)63(49-19-7-2-8-20-49)53-38-40-62-58(43-53)55-26-14-16-28-60(55)65(62)51-23-11-4-12-24-51/h1-31,33-40,42-43,45,56H,32,41H2
• InChIKey: PNHWSCXFKBHPQR-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.08
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N,9-diphenyl-N-[4-[4-[2-phenyl-2-(9-phenylcarbazol-3-yl)ethyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazol-3-amine?

The IUPAC name of N,9-diphenyl-N-[4-[4-[2-phenyl-2-(9-phenylcarbazol-3-yl)ethyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazol-3-amine (CID 123492493) is N,9-diphenyl-N-[4-[4-[2-phenyl-2-(9-phenylcarbazol-3-yl)ethyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazol-3-amine.

What is the SMILES notation for N,9-diphenyl-N-[4-[4-[2-phenyl-2-(9-phenylcarbazol-3-yl)ethyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazol-3-amine?

The canonical SMILES for N,9-diphenyl-N-[4-[4-[2-phenyl-2-(9-phenylcarbazol-3-yl)ethyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazol-3-amine is C1=CC(c2ccc(N(c3ccccc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)CC=C1CC(c1ccccc1)c1ccc2c(c1)c1ccccc1n2-c1ccccc1.

What is the InChIKey of N,9-diphenyl-N-[4-[4-[2-phenyl-2-(9-phenylcarbazol-3-yl)ethyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazol-3-amine?

The InChIKey is PNHWSCXFKBHPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47N3/c1-5-17-47(18-6-1)56(48-35-39-61-57(42-48)54-25-13-15-27-59(54)64(61)50-21-9-3-10-22-50)41-44-29-31-45(32-30-44)46-33-36-52(37-34-46)63(49-19-7-2-8-20-49)53-38-40-62-58(43-53)55-26-14-16-28-60(55)65(62)51-23-11-4-12-24-51/h1-31,33-40,42-43,45,56H,32,41H2.

What are the key properties of N,9-diphenyl-N-[4-[4-[2-phenyl-2-(9-phenylcarbazol-3-yl)ethyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazol-3-amine?

N,9-diphenyl-N-[4-[4-[2-phenyl-2-(9-phenylcarbazol-3-yl)ethyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazol-3-amine has a molecular weight of 834.08 g/mol, XLogP of 16.54, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,9-diphenyl-N-[4-[4-[2-phenyl-2-(9-phenylcarbazol-3-yl)ethyl]cyclohexa-2,4-dien-1-yl]phenyl]carbazol-3-amine is sourced from PubChem (CID 123492493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).