1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine

C60H44N4 — CID 177275807

About 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine

1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine (PubChem CID 177275807) has the molecular formula C60H44N4 and a molecular weight of 821.04 g/mol. Its IUPAC name is 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine
• PubChem CID: 177275807
• Molecular Formula: C60H44N4
• Molecular Weight: 821.04 g/mol
• Exact Mass: 820.36
• IUPAC Name: 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cccc(N(c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)c3cccc(N(c4ccccc4)c4ccccc4)c3)c2)cc1
• InChI: InChI=1S/C60H44N4/c1-6-22-47(23-7-1)61(48-24-8-2-9-25-48)53-33-19-35-55(43-53)63(56-36-20-34-54(44-56)62(49-26-10-3-11-27-49)50-28-12-4-13-29-50)52-32-18-21-45(41-52)46-39-40-60-58(42-46)57-37-16-17-38-59(57)64(60)51-30-14-5-15-31-51/h1-44H
• InChIKey: WCXRBUMJJSOGIP-UHFFFAOYSA-N
• XLogP: 16.86
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.04
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine?

The IUPAC name of 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine (CID 177275807) is 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine.

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

The canonical SMILES for 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine is c1ccc(N(c2ccccc2)c2cccc(N(c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)c3cccc(N(c4ccccc4)c4ccccc4)c3)c2)cc1.

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

The InChIKey is WCXRBUMJJSOGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N4/c1-6-22-47(23-7-1)61(48-24-8-2-9-25-48)53-33-19-35-55(43-53)63(56-36-20-34-54(44-56)62(49-26-10-3-11-27-49)50-28-12-4-13-29-50)52-32-18-21-45(41-52)46-39-40-60-58(42-46)57-37-16-17-38-59(57)64(60)51-30-14-5-15-31-51/h1-44H.

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

1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine has a molecular weight of 821.04 g/mol, XLogP of 16.86, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[3-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 177275807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).