9-naphthalen-1-yl-2-N-naphthalen-2-yl-10-(3-phenanthren-9-ylphenyl)-2-N,6-N,6-N-triphenylanthracene-2,6-diamine

C72H48N2 — CID 89061202

About 9-naphthalen-1-yl-2-N-naphthalen-2-yl-10-(3-phenanthren-9-ylphenyl)-2-N,6-N,6-N-triphenylanthracene-2,6-diamine

9-naphthalen-1-yl-2-N-naphthalen-2-yl-10-(3-phenanthren-9-ylphenyl)-2-N,6-N,6-N-triphenylanthracene-2,6-diamine (PubChem CID 89061202) has the molecular formula C72H48N2 and a molecular weight of 941.19 g/mol. Its IUPAC name is 9-naphthalen-1-yl-2-N-naphthalen-2-yl-10-(3-phenanthren-9-ylphenyl)-2-N,6-N,6-N-triphenylanthracene-2,6-diamine.

Molecular Properties

• Compound Name: 9-naphthalen-1-yl-2-N-naphthalen-2-yl-10-(3-phenanthren-9-ylphenyl)-2-N,6-N,6-N-triphenylanthracene-2,6-diamine
• PubChem CID: 89061202
• Molecular Formula: C72H48N2
• Molecular Weight: 941.19 g/mol
• Exact Mass: 940.38
• IUPAC Name: 9-naphthalen-1-yl-2-N-naphthalen-2-yl-10-(3-phenanthren-9-ylphenyl)-2-N,6-N,6-N-triphenylanthracene-2,6-diamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3c(-c4cccc5ccccc45)c4cc(N(c5ccccc5)c5ccc6ccccc6c5)ccc4c(-c4cccc(-c5cc6ccccc6c6ccccc56)c4)c3c2)cc1
• InChI: InChI=1S/C72H48N2/c1-4-27-55(28-5-1)73(56-29-6-2-7-30-56)59-41-43-67-69(47-59)71(54-26-18-25-52(44-54)68-46-53-23-13-15-34-62(53)63-35-16-17-36-64(63)68)66-42-40-60(48-70(66)72(67)65-37-19-24-50-21-12-14-33-61(50)65)74(57-31-8-3-9-32-57)58-39-38-49-20-10-11-22-51(49)45-58/h1-48H
• InChIKey: ZGQJPFVTJZUWCW-UHFFFAOYSA-N
• XLogP: 20.55
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.19
LogP ≤ 5	20.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-naphthalen-1-yl-2-N-naphthalen-2-yl-10-(3-phenanthren-9-ylphenyl)-2-N,6-N,6-N-triphenylanthracene-2,6-diamine?

The IUPAC name of 9-naphthalen-1-yl-2-N-naphthalen-2-yl-10-(3-phenanthren-9-ylphenyl)-2-N,6-N,6-N-triphenylanthracene-2,6-diamine (CID 89061202) is 9-naphthalen-1-yl-2-N-naphthalen-2-yl-10-(3-phenanthren-9-ylphenyl)-2-N,6-N,6-N-triphenylanthracene-2,6-diamine.

What is the SMILES notation for 9-naphthalen-1-yl-2-N-naphthalen-2-yl-10-(3-phenanthren-9-ylphenyl)-2-N,6-N,6-N-triphenylanthracene-2,6-diamine?

The canonical SMILES for 9-naphthalen-1-yl-2-N-naphthalen-2-yl-10-(3-phenanthren-9-ylphenyl)-2-N,6-N,6-N-triphenylanthracene-2,6-diamine is c1ccc(N(c2ccccc2)c2ccc3c(-c4cccc5ccccc45)c4cc(N(c5ccccc5)c5ccc6ccccc6c5)ccc4c(-c4cccc(-c5cc6ccccc6c6ccccc56)c4)c3c2)cc1.

What is the InChIKey of 9-naphthalen-1-yl-2-N-naphthalen-2-yl-10-(3-phenanthren-9-ylphenyl)-2-N,6-N,6-N-triphenylanthracene-2,6-diamine?

The InChIKey is ZGQJPFVTJZUWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H48N2/c1-4-27-55(28-5-1)73(56-29-6-2-7-30-56)59-41-43-67-69(47-59)71(54-26-18-25-52(44-54)68-46-53-23-13-15-34-62(53)63-35-16-17-36-64(63)68)66-42-40-60(48-70(66)72(67)65-37-19-24-50-21-12-14-33-61(50)65)74(57-31-8-3-9-32-57)58-39-38-49-20-10-11-22-51(49)45-58/h1-48H.

What are the key properties of 9-naphthalen-1-yl-2-N-naphthalen-2-yl-10-(3-phenanthren-9-ylphenyl)-2-N,6-N,6-N-triphenylanthracene-2,6-diamine?

9-naphthalen-1-yl-2-N-naphthalen-2-yl-10-(3-phenanthren-9-ylphenyl)-2-N,6-N,6-N-triphenylanthracene-2,6-diamine has a molecular weight of 941.19 g/mol, XLogP of 20.55, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-naphthalen-1-yl-2-N-naphthalen-2-yl-10-(3-phenanthren-9-ylphenyl)-2-N,6-N,6-N-triphenylanthracene-2,6-diamine is sourced from PubChem (CID 89061202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).