1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine

C74H51N3 — CID 129175584

About 1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine

1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine (PubChem CID 129175584) has the molecular formula C74H51N3 and a molecular weight of 982.24 g/mol. Its IUPAC name is 1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine
• PubChem CID: 129175584
• Molecular Formula: C74H51N3
• Molecular Weight: 982.24 g/mol
• Exact Mass: 981.41
• IUPAC Name: 1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine
• SMILES: c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5cc(N(c6ccccc6)c6ccc(-c7ccccc7)c7ccccc67)cc(N(c6ccccc6)c6ccc(-c7ccccc7)c7ccccc67)c5)ccc43)cc2)cc1
• InChI: InChI=1S/C74H51N3/c1-6-22-52(23-7-1)53-38-41-60(42-39-53)77-71-37-21-20-36-69(71)70-50-56(40-45-74(70)77)57-48-61(75(58-28-12-4-13-29-58)72-46-43-63(54-24-8-2-9-25-54)65-32-16-18-34-67(65)72)51-62(49-57)76(59-30-14-5-15-31-59)73-47-44-64(55-26-10-3-11-27-55)66-33-17-19-35-68(66)73/h1-51H
• InChIKey: CKPULWZWQMKGIC-UHFFFAOYSA-N
• XLogP: 20.70
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.24
LogP ≤ 5	20.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine?

The IUPAC name of 1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine (CID 129175584) is 1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine.

What is the SMILES notation for 1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine?

The canonical SMILES for 1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine is c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5cc(N(c6ccccc6)c6ccc(-c7ccccc7)c7ccccc67)cc(N(c6ccccc6)c6ccc(-c7ccccc7)c7ccccc67)c5)ccc43)cc2)cc1.

What is the InChIKey of 1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine?

The InChIKey is CKPULWZWQMKGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H51N3/c1-6-22-52(23-7-1)53-38-41-60(42-39-53)77-71-37-21-20-36-69(71)70-50-56(40-45-74(70)77)57-48-61(75(58-28-12-4-13-29-58)72-46-43-63(54-24-8-2-9-25-54)65-32-16-18-34-67(65)72)51-62(49-57)76(59-30-14-5-15-31-59)73-47-44-64(55-26-10-3-11-27-55)66-33-17-19-35-68(66)73/h1-51H.

What are the key properties of 1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine?

1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine has a molecular weight of 982.24 g/mol, XLogP of 20.70, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-diphenyl-1-N,3-N-bis(4-phenylnaphthalen-1-yl)-5-[9-(4-phenylphenyl)carbazol-3-yl]benzene-1,3-diamine is sourced from PubChem (CID 129175584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).