3-N,8-N-bis(4-methylphenyl)-3-N,8-N,5,10-tetranaphthalen-2-ylbenzo[g]isoquinoline-3,8-diamine

C67H47N3 — CID 70882523

About 3-N,8-N-bis(4-methylphenyl)-3-N,8-N,5,10-tetranaphthalen-2-ylbenzo[g]isoquinoline-3,8-diamine

3-N,8-N-bis(4-methylphenyl)-3-N,8-N,5,10-tetranaphthalen-2-ylbenzo[g]isoquinoline-3,8-diamine (PubChem CID 70882523) has the molecular formula C67H47N3 and a molecular weight of 894.13 g/mol. Its IUPAC name is 3-N,8-N-bis(4-methylphenyl)-3-N,8-N,5,10-tetranaphthalen-2-ylbenzo[g]isoquinoline-3,8-diamine.

Molecular Properties

• Compound Name: 3-N,8-N-bis(4-methylphenyl)-3-N,8-N,5,10-tetranaphthalen-2-ylbenzo[g]isoquinoline-3,8-diamine
• PubChem CID: 70882523
• Molecular Formula: C67H47N3
• Molecular Weight: 894.13 g/mol
• Exact Mass: 893.38
• IUPAC Name: 3-N,8-N-bis(4-methylphenyl)-3-N,8-N,5,10-tetranaphthalen-2-ylbenzo[g]isoquinoline-3,8-diamine
• SMILES: Cc1ccc(N(c2ccc3ccccc3c2)c2ccc3c(-c4ccc5ccccc5c4)c4cc(N(c5ccc(C)cc5)c5ccc6ccccc6c5)ncc4c(-c4ccc5ccccc5c4)c3c2)cc1
• InChI: InChI=1S/C67H47N3/c1-44-19-29-56(30-20-44)69(58-33-27-48-13-5-9-17-52(48)39-58)60-35-36-61-62(41-60)67(55-26-24-47-12-4-8-16-51(47)38-55)64-43-68-65(42-63(64)66(61)54-25-23-46-11-3-7-15-50(46)37-54)70(57-31-21-45(2)22-32-57)59-34-28-49-14-6-10-18-53(49)40-59/h3-43H,1-2H3
• InChIKey: SLVZOXQDVCJWOD-UHFFFAOYSA-N
• XLogP: 18.89
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.13
LogP ≤ 5	18.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N,8-N-bis(4-methylphenyl)-3-N,8-N,5,10-tetranaphthalen-2-ylbenzo[g]isoquinoline-3,8-diamine?

The IUPAC name of 3-N,8-N-bis(4-methylphenyl)-3-N,8-N,5,10-tetranaphthalen-2-ylbenzo[g]isoquinoline-3,8-diamine (CID 70882523) is 3-N,8-N-bis(4-methylphenyl)-3-N,8-N,5,10-tetranaphthalen-2-ylbenzo[g]isoquinoline-3,8-diamine.

What is the SMILES notation for 3-N,8-N-bis(4-methylphenyl)-3-N,8-N,5,10-tetranaphthalen-2-ylbenzo[g]isoquinoline-3,8-diamine?

The canonical SMILES for 3-N,8-N-bis(4-methylphenyl)-3-N,8-N,5,10-tetranaphthalen-2-ylbenzo[g]isoquinoline-3,8-diamine is Cc1ccc(N(c2ccc3ccccc3c2)c2ccc3c(-c4ccc5ccccc5c4)c4cc(N(c5ccc(C)cc5)c5ccc6ccccc6c5)ncc4c(-c4ccc5ccccc5c4)c3c2)cc1.

What is the InChIKey of 3-N,8-N-bis(4-methylphenyl)-3-N,8-N,5,10-tetranaphthalen-2-ylbenzo[g]isoquinoline-3,8-diamine?

The InChIKey is SLVZOXQDVCJWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H47N3/c1-44-19-29-56(30-20-44)69(58-33-27-48-13-5-9-17-52(48)39-58)60-35-36-61-62(41-60)67(55-26-24-47-12-4-8-16-51(47)38-55)64-43-68-65(42-63(64)66(61)54-25-23-46-11-3-7-15-50(46)37-54)70(57-31-21-45(2)22-32-57)59-34-28-49-14-6-10-18-53(49)40-59/h3-43H,1-2H3.

What are the key properties of 3-N,8-N-bis(4-methylphenyl)-3-N,8-N,5,10-tetranaphthalen-2-ylbenzo[g]isoquinoline-3,8-diamine?

3-N,8-N-bis(4-methylphenyl)-3-N,8-N,5,10-tetranaphthalen-2-ylbenzo[g]isoquinoline-3,8-diamine has a molecular weight of 894.13 g/mol, XLogP of 18.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,8-N-bis(4-methylphenyl)-3-N,8-N,5,10-tetranaphthalen-2-ylbenzo[g]isoquinoline-3,8-diamine is sourced from PubChem (CID 70882523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).