3-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N,3-N-diphenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine

C62H43N3 — CID 129256040

About 3-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N,3-N-diphenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine

3-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N,3-N-diphenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine (PubChem CID 129256040) has the molecular formula C62H43N3 and a molecular weight of 830.05 g/mol. Its IUPAC name is 3-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N,3-N-diphenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N,3-N-diphenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine
• PubChem CID: 129256040
• Molecular Formula: C62H43N3
• Molecular Weight: 830.05 g/mol
• Exact Mass: 829.35
• IUPAC Name: 3-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N,3-N-diphenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine
• SMILES: c1ccc(N(c2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc(N(c3ccccc3)c3cccc4ccccc34)c2)c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C62H43N3/c1-4-21-51(22-5-1)63(54-37-35-44-17-10-11-19-48(44)39-54)55-40-50(41-56(43-55)64(52-23-6-2-7-24-52)60-30-16-20-47-18-12-13-27-57(47)60)46-33-31-45(32-34-46)49-36-38-62-59(42-49)58-28-14-15-29-61(58)65(62)53-25-8-3-9-26-53/h1-43H
• InChIKey: JZSQIRHRKHSTIS-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 3-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N,3-N-diphenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine?

The IUPAC name of 3-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N,3-N-diphenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine (CID 129256040) is 3-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N,3-N-diphenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine.

What is the SMILES notation for 3-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N,3-N-diphenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine?

The canonical SMILES for 3-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N,3-N-diphenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine is c1ccc(N(c2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc(N(c3ccccc3)c3cccc4ccccc34)c2)c2ccc3ccccc3c2)cc1.

What is the InChIKey of 3-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N,3-N-diphenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine?

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

What are the key properties of 3-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N,3-N-diphenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine?

3-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N,3-N-diphenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-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 3-N-naphthalen-1-yl-1-N-naphthalen-2-yl-1-N,3-N-diphenyl-5-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 129256040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).