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

C60H44N4 — CID 177275916

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

1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[3-(9-phenylcarbazol-4-yl)phenyl]benzene-1,3-diamine (PubChem CID 177275916) 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-4-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-4-yl)phenyl]benzene-1,3-diamine
• PubChem CID: 177275916
• 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-4-yl)phenyl]benzene-1,3-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cccc(N(c3cccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)c3)c3cccc(N(c4ccccc4)c4ccccc4)c3)c2)cc1
• InChI: InChI=1S/C60H44N4/c1-6-23-46(24-7-1)61(47-25-8-2-9-26-47)52-34-19-36-54(43-52)63(55-37-20-35-53(44-55)62(48-27-10-3-11-28-48)49-29-12-4-13-30-49)51-33-18-22-45(42-51)56-39-21-41-59-60(56)57-38-16-17-40-58(57)64(59)50-31-14-5-15-32-50/h1-44H
• InChIKey: ZXSNAOOAQHRXFM-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-4-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-4-yl)phenyl]benzene-1,3-diamine (CID 177275916) is 1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[3-(9-phenylcarbazol-4-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-4-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-4-yl)phenyl]benzene-1,3-diamine is c1ccc(N(c2ccccc2)c2cccc(N(c3cccc(-c4cccc5c4c4ccccc4n5-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-4-yl)phenyl]benzene-1,3-diamine?

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

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

1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[3-(9-phenylcarbazol-4-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-4-yl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 177275916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).