9,10-bis(4-methylphenyl)-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dinaphthalen-2-ylanthracene-2,6-diamine

C68H48N2 — CID 90194158

About 9,10-bis(4-methylphenyl)-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dinaphthalen-2-ylanthracene-2,6-diamine

9,10-bis(4-methylphenyl)-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dinaphthalen-2-ylanthracene-2,6-diamine (PubChem CID 90194158) has the molecular formula C68H48N2 and a molecular weight of 893.15 g/mol. Its IUPAC name is 9,10-bis(4-methylphenyl)-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dinaphthalen-2-ylanthracene-2,6-diamine.

Molecular Properties

• Compound Name: 9,10-bis(4-methylphenyl)-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dinaphthalen-2-ylanthracene-2,6-diamine
• PubChem CID: 90194158
• Molecular Formula: C68H48N2
• Molecular Weight: 893.15 g/mol
• Exact Mass: 892.38
• IUPAC Name: 9,10-bis(4-methylphenyl)-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dinaphthalen-2-ylanthracene-2,6-diamine
• SMILES: Cc1ccc(-c2c3ccc(N(c4ccc5ccccc5c4)c4cccc5ccccc45)cc3c(-c3ccc(C)cc3)c3ccc(N(c4ccc5ccccc5c4)c4cccc5ccccc45)cc23)cc1
• InChI: InChI=1S/C68H48N2/c1-45-25-29-51(30-26-45)67-61-39-37-58(70(56-36-34-48-14-4-6-18-54(48)42-56)66-24-12-20-50-16-8-10-22-60(50)66)44-64(61)68(52-31-27-46(2)28-32-52)62-40-38-57(43-63(62)67)69(55-35-33-47-13-3-5-17-53(47)41-55)65-23-11-19-49-15-7-9-21-59(49)65/h3-44H,1-2H3
• InChIKey: VLGUFLGECFQWIY-UHFFFAOYSA-N
• XLogP: 19.50
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.15
LogP ≤ 5	19.50
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 9,10-bis(4-methylphenyl)-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dinaphthalen-2-ylanthracene-2,6-diamine?

The IUPAC name of 9,10-bis(4-methylphenyl)-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dinaphthalen-2-ylanthracene-2,6-diamine (CID 90194158) is 9,10-bis(4-methylphenyl)-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dinaphthalen-2-ylanthracene-2,6-diamine.

What is the SMILES notation for 9,10-bis(4-methylphenyl)-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dinaphthalen-2-ylanthracene-2,6-diamine?

The canonical SMILES for 9,10-bis(4-methylphenyl)-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dinaphthalen-2-ylanthracene-2,6-diamine is Cc1ccc(-c2c3ccc(N(c4ccc5ccccc5c4)c4cccc5ccccc45)cc3c(-c3ccc(C)cc3)c3ccc(N(c4ccc5ccccc5c4)c4cccc5ccccc45)cc23)cc1.

What is the InChIKey of 9,10-bis(4-methylphenyl)-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dinaphthalen-2-ylanthracene-2,6-diamine?

The InChIKey is VLGUFLGECFQWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48N2/c1-45-25-29-51(30-26-45)67-61-39-37-58(70(56-36-34-48-14-4-6-18-54(48)42-56)66-24-12-20-50-16-8-10-22-60(50)66)44-64(61)68(52-31-27-46(2)28-32-52)62-40-38-57(43-63(62)67)69(55-35-33-47-13-3-5-17-53(47)41-55)65-23-11-19-49-15-7-9-21-59(49)65/h3-44H,1-2H3.

What are the key properties of 9,10-bis(4-methylphenyl)-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dinaphthalen-2-ylanthracene-2,6-diamine?

9,10-bis(4-methylphenyl)-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dinaphthalen-2-ylanthracene-2,6-diamine has a molecular weight of 893.15 g/mol, XLogP of 19.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,10-bis(4-methylphenyl)-2-N,6-N-dinaphthalen-1-yl-2-N,6-N-dinaphthalen-2-ylanthracene-2,6-diamine is sourced from PubChem (CID 90194158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).