9-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)-5-phenylphenyl]-10-naphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine

C90H60N2 — CID 137391927

About 9-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)-5-phenylphenyl]-10-naphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine

9-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)-5-phenylphenyl]-10-naphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine (PubChem CID 137391927) has the molecular formula C90H60N2 and a molecular weight of 1169.48 g/mol. Its IUPAC name is 9-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)-5-phenylphenyl]-10-naphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine.

Molecular Properties

• Compound Name: 9-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)-5-phenylphenyl]-10-naphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine
• PubChem CID: 137391927
• Molecular Formula: C90H60N2
• Molecular Weight: 1169.48 g/mol
• Exact Mass: 1168.48
• IUPAC Name: 9-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)-5-phenylphenyl]-10-naphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine
• SMILES: c1ccc(-c2cc(-c3c4ccc(N(c5ccccc5)c5ccccc5)cc4c(-c4ccc5ccccc5c4)c4ccc(N(c5ccccc5)c5ccccc5)cc34)cc(-c3ccc(-c4ccc5ccccc5c4)c4cccc(-c5ccc6ccccc6c5)c34)c2)cc1
• InChI: InChI=1S/C90H60N2/c1-6-23-61(24-7-1)71-56-72(82-52-51-80(68-44-41-62-25-16-19-28-65(62)53-68)83-40-22-39-81(90(82)83)69-45-42-63-26-17-20-29-66(63)54-69)58-73(57-71)89-85-50-48-78(91(74-31-8-2-9-32-74)75-33-10-3-11-34-75)59-86(85)88(70-46-43-64-27-18-21-30-67(64)55-70)84-49-47-79(60-87(84)89)92(76-35-12-4-13-36-76)77-37-14-5-15-38-77/h1-60H
• InChIKey: JSPGULCCMVWAKS-UHFFFAOYSA-N
• XLogP: 25.55
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.48
LogP ≤ 5	25.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)-5-phenylphenyl]-10-naphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine?

The IUPAC name of 9-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)-5-phenylphenyl]-10-naphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine (CID 137391927) is 9-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)-5-phenylphenyl]-10-naphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine.

What is the SMILES notation for 9-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)-5-phenylphenyl]-10-naphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine?

The canonical SMILES for 9-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)-5-phenylphenyl]-10-naphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine is c1ccc(-c2cc(-c3c4ccc(N(c5ccccc5)c5ccccc5)cc4c(-c4ccc5ccccc5c4)c4ccc(N(c5ccccc5)c5ccccc5)cc34)cc(-c3ccc(-c4ccc5ccccc5c4)c4cccc(-c5ccc6ccccc6c5)c34)c2)cc1.

What is the InChIKey of 9-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)-5-phenylphenyl]-10-naphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine?

The InChIKey is JSPGULCCMVWAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H60N2/c1-6-23-61(24-7-1)71-56-72(82-52-51-80(68-44-41-62-25-16-19-28-65(62)53-68)83-40-22-39-81(90(82)83)69-45-42-63-26-17-20-29-66(63)54-69)58-73(57-71)89-85-50-48-78(91(74-31-8-2-9-32-74)75-33-10-3-11-34-75)59-86(85)88(70-46-43-64-27-18-21-30-67(64)55-70)84-49-47-79(60-87(84)89)92(76-35-12-4-13-36-76)77-37-14-5-15-38-77/h1-60H.

What are the key properties of 9-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)-5-phenylphenyl]-10-naphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine?

9-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)-5-phenylphenyl]-10-naphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine has a molecular weight of 1169.48 g/mol, XLogP of 25.55, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)-5-phenylphenyl]-10-naphthalen-2-yl-2-N,2-N,6-N,6-N-tetraphenylanthracene-2,6-diamine is sourced from PubChem (CID 137391927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).