N,9-diphenyl-N-[2,3,5,6-tetradeuterio-4-[5-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-1-yl]phenyl]carbazol-2-amine

C60H41N3 — CID 163710187

About N,9-diphenyl-N-[2,3,5,6-tetradeuterio-4-[5-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-1-yl]phenyl]carbazol-2-amine

N,9-diphenyl-N-[2,3,5,6-tetradeuterio-4-[5-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-1-yl]phenyl]carbazol-2-amine (PubChem CID 163710187) has the molecular formula C60H41N3 and a molecular weight of 808.03 g/mol. Its IUPAC name is N,9-diphenyl-N-[2,3,5,6-tetradeuterio-4-[5-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-1-yl]phenyl]carbazol-2-amine.

Molecular Properties

• Compound Name: N,9-diphenyl-N-[2,3,5,6-tetradeuterio-4-[5-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-1-yl]phenyl]carbazol-2-amine
• PubChem CID: 163710187
• Molecular Formula: C60H41N3
• Molecular Weight: 808.03 g/mol
• Exact Mass: 807.36
• IUPAC Name: N,9-diphenyl-N-[2,3,5,6-tetradeuterio-4-[5-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-1-yl]phenyl]carbazol-2-amine
• SMILES: [2H]c1c([2H])c(N(c2ccccc2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c([2H])c([2H])c1-c1cccc2c(N(c3ccc4ccccc4c3)c3cccc4ccccc34)cccc12
• InChI: InChI=1S/C60H41N3/c1-3-20-46(21-4-1)61(50-38-39-56-55-25-11-12-29-58(55)62(60(56)41-50)47-22-5-2-6-23-47)48-35-33-44(34-36-48)51-26-14-28-54-53(51)27-15-31-59(54)63(49-37-32-42-16-7-8-18-45(42)40-49)57-30-13-19-43-17-9-10-24-52(43)57/h1-41H/i33D,34D,35D,36D
• InChIKey: DKHZPSUBNXDKNS-IYLKRGPFSA-N
• XLogP: 16.85
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.03
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N,9-diphenyl-N-[2,3,5,6-tetradeuterio-4-[5-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-1-yl]phenyl]carbazol-2-amine?

The IUPAC name of N,9-diphenyl-N-[2,3,5,6-tetradeuterio-4-[5-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-1-yl]phenyl]carbazol-2-amine (CID 163710187) is N,9-diphenyl-N-[2,3,5,6-tetradeuterio-4-[5-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-1-yl]phenyl]carbazol-2-amine.

What is the SMILES notation for N,9-diphenyl-N-[2,3,5,6-tetradeuterio-4-[5-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-1-yl]phenyl]carbazol-2-amine?

The canonical SMILES for N,9-diphenyl-N-[2,3,5,6-tetradeuterio-4-[5-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-1-yl]phenyl]carbazol-2-amine is [2H]c1c([2H])c(N(c2ccccc2)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c([2H])c([2H])c1-c1cccc2c(N(c3ccc4ccccc4c3)c3cccc4ccccc34)cccc12.

What is the InChIKey of N,9-diphenyl-N-[2,3,5,6-tetradeuterio-4-[5-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-1-yl]phenyl]carbazol-2-amine?

The InChIKey is DKHZPSUBNXDKNS-IYLKRGPFSA-N. The full InChI is InChI=1S/C60H41N3/c1-3-20-46(21-4-1)61(50-38-39-56-55-25-11-12-29-58(55)62(60(56)41-50)47-22-5-2-6-23-47)48-35-33-44(34-36-48)51-26-14-28-54-53(51)27-15-31-59(54)63(49-37-32-42-16-7-8-18-45(42)40-49)57-30-13-19-43-17-9-10-24-52(43)57/h1-41H/i33D,34D,35D,36D.

What are the key properties of N,9-diphenyl-N-[2,3,5,6-tetradeuterio-4-[5-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-1-yl]phenyl]carbazol-2-amine?

N,9-diphenyl-N-[2,3,5,6-tetradeuterio-4-[5-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-1-yl]phenyl]carbazol-2-amine has a molecular weight of 808.03 g/mol, XLogP of 16.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,9-diphenyl-N-[2,3,5,6-tetradeuterio-4-[5-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-1-yl]phenyl]carbazol-2-amine is sourced from PubChem (CID 163710187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).