4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N-(3-phenylphenyl)-4-N-[9-(3-phenylphenyl)carbazol-3-yl]benzene-1,4-diamine

C62H43N3 — CID 177116835

About 4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N-(3-phenylphenyl)-4-N-[9-(3-phenylphenyl)carbazol-3-yl]benzene-1,4-diamine

4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N-(3-phenylphenyl)-4-N-[9-(3-phenylphenyl)carbazol-3-yl]benzene-1,4-diamine (PubChem CID 177116835) has the molecular formula C62H43N3 and a molecular weight of 830.05 g/mol. Its IUPAC name is 4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N-(3-phenylphenyl)-4-N-[9-(3-phenylphenyl)carbazol-3-yl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N-(3-phenylphenyl)-4-N-[9-(3-phenylphenyl)carbazol-3-yl]benzene-1,4-diamine
• PubChem CID: 177116835
• Molecular Formula: C62H43N3
• Molecular Weight: 830.05 g/mol
• Exact Mass: 829.35
• IUPAC Name: 4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N-(3-phenylphenyl)-4-N-[9-(3-phenylphenyl)carbazol-3-yl]benzene-1,4-diamine
• SMILES: c1ccc(-c2cccc(N(c3ccc(N(c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5ccccc5)c4)c4cccc5ccccc45)cc3)c3ccc4ccccc4c3)c2)cc1
• InChI: InChI=1S/C62H43N3/c1-3-16-44(17-4-1)49-24-13-26-53(40-49)63(55-33-32-46-20-7-8-22-48(46)42-55)51-34-36-52(37-35-51)64(60-31-15-23-47-21-9-10-28-57(47)60)56-38-39-62-59(43-56)58-29-11-12-30-61(58)65(62)54-27-14-25-50(41-54)45-18-5-2-6-19-45/h1-43H
• InChIKey: OVBMCTWWRSSKBD-UHFFFAOYSA-N
• XLogP: 17.36
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.05
LogP ≤ 5	17.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N-(3-phenylphenyl)-4-N-[9-(3-phenylphenyl)carbazol-3-yl]benzene-1,4-diamine?

The IUPAC name of 4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N-(3-phenylphenyl)-4-N-[9-(3-phenylphenyl)carbazol-3-yl]benzene-1,4-diamine (CID 177116835) is 4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N-(3-phenylphenyl)-4-N-[9-(3-phenylphenyl)carbazol-3-yl]benzene-1,4-diamine.

What is the SMILES notation for 4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N-(3-phenylphenyl)-4-N-[9-(3-phenylphenyl)carbazol-3-yl]benzene-1,4-diamine?

The canonical SMILES for 4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N-(3-phenylphenyl)-4-N-[9-(3-phenylphenyl)carbazol-3-yl]benzene-1,4-diamine is c1ccc(-c2cccc(N(c3ccc(N(c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5ccccc5)c4)c4cccc5ccccc45)cc3)c3ccc4ccccc4c3)c2)cc1.

What is the InChIKey of 4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N-(3-phenylphenyl)-4-N-[9-(3-phenylphenyl)carbazol-3-yl]benzene-1,4-diamine?

The InChIKey is OVBMCTWWRSSKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43N3/c1-3-16-44(17-4-1)49-24-13-26-53(40-49)63(55-33-32-46-20-7-8-22-48(46)42-55)51-34-36-52(37-35-51)64(60-31-15-23-47-21-9-10-28-57(47)60)56-38-39-62-59(43-56)58-29-11-12-30-61(58)65(62)54-27-14-25-50(41-54)45-18-5-2-6-19-45/h1-43H.

What are the key properties of 4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N-(3-phenylphenyl)-4-N-[9-(3-phenylphenyl)carbazol-3-yl]benzene-1,4-diamine?

4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N-(3-phenylphenyl)-4-N-[9-(3-phenylphenyl)carbazol-3-yl]benzene-1,4-diamine has a molecular weight of 830.05 g/mol, XLogP of 17.36, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N-(3-phenylphenyl)-4-N-[9-(3-phenylphenyl)carbazol-3-yl]benzene-1,4-diamine is sourced from PubChem (CID 177116835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).