9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-ylanthracene-9,10-diamine

C65H46N2 — CID 59372301

About 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-ylanthracene-9,10-diamine

9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-ylanthracene-9,10-diamine (PubChem CID 59372301) has the molecular formula C65H46N2 and a molecular weight of 855.10 g/mol. Its IUPAC name is 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-ylanthracene-9,10-diamine.

Molecular Properties

• Compound Name: 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-ylanthracene-9,10-diamine
• PubChem CID: 59372301
• Molecular Formula: C65H46N2
• Molecular Weight: 855.10 g/mol
• Exact Mass: 854.37
• IUPAC Name: 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-ylanthracene-9,10-diamine
• SMILES: Cc1ccc2c(N(c3cccc4ccccc34)c3c4ccccc4cc4ccccc34)c3cc(C)c(C)cc3c(N(c3cccc4ccccc34)c3c4ccccc4cc4ccccc34)c2c1
• InChI: InChI=1S/C65H46N2/c1-41-34-35-56-57(36-41)65(67(61-33-17-25-45-19-5-11-27-51(45)61)63-54-30-14-8-22-48(54)40-49-23-9-15-31-55(49)63)59-38-43(3)42(2)37-58(59)64(56)66(60-32-16-24-44-18-4-10-26-50(44)60)62-52-28-12-6-20-46(52)39-47-21-7-13-29-53(47)62/h4-40H,1-3H3
• InChIKey: ACDRGCPMHXMLLW-UHFFFAOYSA-N
• XLogP: 18.78
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.10
LogP ≤ 5	18.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-ylanthracene-9,10-diamine?

The IUPAC name of 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-ylanthracene-9,10-diamine (CID 59372301) is 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-ylanthracene-9,10-diamine.

What is the SMILES notation for 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-ylanthracene-9,10-diamine?

The canonical SMILES for 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-ylanthracene-9,10-diamine is Cc1ccc2c(N(c3cccc4ccccc34)c3c4ccccc4cc4ccccc34)c3cc(C)c(C)cc3c(N(c3cccc4ccccc34)c3c4ccccc4cc4ccccc34)c2c1.

What is the InChIKey of 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-ylanthracene-9,10-diamine?

The InChIKey is ACDRGCPMHXMLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H46N2/c1-41-34-35-56-57(36-41)65(67(61-33-17-25-45-19-5-11-27-51(45)61)63-54-30-14-8-22-48(54)40-49-23-9-15-31-55(49)63)59-38-43(3)42(2)37-58(59)64(56)66(60-32-16-24-44-18-4-10-26-50(44)60)62-52-28-12-6-20-46(52)39-47-21-7-13-29-53(47)62/h4-40H,1-3H3.

What are the key properties of 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-ylanthracene-9,10-diamine?

9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-ylanthracene-9,10-diamine has a molecular weight of 855.10 g/mol, XLogP of 18.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-dinaphthalen-1-ylanthracene-9,10-diamine is sourced from PubChem (CID 59372301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).