4-N-[9,10-bis(3-quinolin-7-ylphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine

C68H46N4 — CID 59211045

About 4-N-[9,10-bis(3-quinolin-7-ylphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine

4-N-[9,10-bis(3-quinolin-7-ylphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine (PubChem CID 59211045) has the molecular formula C68H46N4 and a molecular weight of 919.14 g/mol. Its IUPAC name is 4-N-[9,10-bis(3-quinolin-7-ylphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[9,10-bis(3-quinolin-7-ylphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
• PubChem CID: 59211045
• Molecular Formula: C68H46N4
• Molecular Weight: 919.14 g/mol
• Exact Mass: 918.37
• IUPAC Name: 4-N-[9,10-bis(3-quinolin-7-ylphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3cccc4c(-c5cccc(-c6ccc7cccnc7c6)c5)c5ccccc5c(-c5cccc(-c6ccc7cccnc7c6)c5)c34)cc2)cc1
• InChI: InChI=1S/C68H46N4/c1-4-23-55(24-5-1)71(56-25-6-2-7-26-56)58-37-39-59(40-38-58)72(57-27-8-3-9-28-57)65-32-14-31-62-66(53-19-12-17-49(43-53)51-35-33-47-21-15-41-69-63(47)45-51)60-29-10-11-30-61(60)67(68(62)65)54-20-13-18-50(44-54)52-36-34-48-22-16-42-70-64(48)46-52/h1-46H
• InChIKey: XHANUGUBBRMBKS-UHFFFAOYSA-N
• XLogP: 18.70
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.14
LogP ≤ 5	18.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[9,10-bis(3-quinolin-7-ylphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?

The IUPAC name of 4-N-[9,10-bis(3-quinolin-7-ylphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine (CID 59211045) is 4-N-[9,10-bis(3-quinolin-7-ylphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine.

What is the SMILES notation for 4-N-[9,10-bis(3-quinolin-7-ylphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?

The canonical SMILES for 4-N-[9,10-bis(3-quinolin-7-ylphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine is c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3cccc4c(-c5cccc(-c6ccc7cccnc7c6)c5)c5ccccc5c(-c5cccc(-c6ccc7cccnc7c6)c5)c34)cc2)cc1.

What is the InChIKey of 4-N-[9,10-bis(3-quinolin-7-ylphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?

The InChIKey is XHANUGUBBRMBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46N4/c1-4-23-55(24-5-1)71(56-25-6-2-7-26-56)58-37-39-59(40-38-58)72(57-27-8-3-9-28-57)65-32-14-31-62-66(53-19-12-17-49(43-53)51-35-33-47-21-15-41-69-63(47)45-51)60-29-10-11-30-61(60)67(68(62)65)54-20-13-18-50(44-54)52-36-34-48-22-16-42-70-64(48)46-52/h1-46H.

What are the key properties of 4-N-[9,10-bis(3-quinolin-7-ylphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine?

4-N-[9,10-bis(3-quinolin-7-ylphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine has a molecular weight of 919.14 g/mol, XLogP of 18.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[9,10-bis(3-quinolin-7-ylphenyl)anthracen-1-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine is sourced from PubChem (CID 59211045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).