9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine

C57H42N2 — CID 59372255

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

9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine (PubChem CID 59372255) has the molecular formula C57H42N2 and a molecular weight of 754.98 g/mol. Its IUPAC name is 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine.

Molecular Properties

• Compound Name: 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine
• PubChem CID: 59372255
• Molecular Formula: C57H42N2
• Molecular Weight: 754.98 g/mol
• Exact Mass: 754.33
• IUPAC Name: 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine
• SMILES: Cc1ccc2c(N(c3ccccc3)c3c4ccccc4cc4ccccc34)c3cc(C)c(C)cc3c(N(c3ccccc3)c3c4ccccc4cc4ccccc34)c2c1
• InChI: InChI=1S/C57H42N2/c1-37-30-31-50-51(32-37)57(59(45-24-8-5-9-25-45)55-48-28-16-12-20-42(48)36-43-21-13-17-29-49(43)55)53-34-39(3)38(2)33-52(53)56(50)58(44-22-6-4-7-23-44)54-46-26-14-10-18-40(46)35-41-19-11-15-27-47(41)54/h4-36H,1-3H3
• InChIKey: ABWNTLYFXGKBRY-UHFFFAOYSA-N
• XLogP: 16.47
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.98
LogP ≤ 5	16.47
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-diphenylanthracene-9,10-diamine?

The IUPAC name of 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine (CID 59372255) is 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-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-diphenylanthracene-9,10-diamine?

The canonical SMILES for 9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine is Cc1ccc2c(N(c3ccccc3)c3c4ccccc4cc4ccccc34)c3cc(C)c(C)cc3c(N(c3ccccc3)c3c4ccccc4cc4ccccc34)c2c1.

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

The InChIKey is ABWNTLYFXGKBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N2/c1-37-30-31-50-51(32-37)57(59(45-24-8-5-9-25-45)55-48-28-16-12-20-42(48)36-43-21-13-17-29-49(43)55)53-34-39(3)38(2)33-52(53)56(50)58(44-22-6-4-7-23-44)54-46-26-14-10-18-40(46)35-41-19-11-15-27-47(41)54/h4-36H,1-3H3.

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

9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine has a molecular weight of 754.98 g/mol, XLogP of 16.47, 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-diphenylanthracene-9,10-diamine is sourced from PubChem (CID 59372255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).