1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine

C52H36N2 — CID 15220908

About 1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine

1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine (PubChem CID 15220908) has the molecular formula C52H36N2 and a molecular weight of 688.87 g/mol. Its IUPAC name is 1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine
• PubChem CID: 15220908
• Molecular Formula: C52H36N2
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.29
• IUPAC Name: 1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine
• SMILES: Cc1ccccc1N(c1cccc(N(c2ccccc2C)c2ccc3ccc4cccc5ccc2c3c45)c1)c1ccc2ccc3cccc4ccc1c2c34
• InChI: InChI=1S/C52H36N2/c1-33-10-3-5-18-45(33)53(47-30-26-39-22-20-35-12-7-14-37-24-28-43(47)51(39)49(35)37)41-16-9-17-42(32-41)54(46-19-6-4-11-34(46)2)48-31-27-40-23-21-36-13-8-15-38-25-29-44(48)52(40)50(36)38/h3-32H,1-2H3
• InChIKey: USCUQVUUSUUQGB-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine?

The IUPAC name of 1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine (CID 15220908) is 1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine.

What is the SMILES notation for 1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine?

The canonical SMILES for 1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine is Cc1ccccc1N(c1cccc(N(c2ccccc2C)c2ccc3ccc4cccc5ccc2c3c45)c1)c1ccc2ccc3cccc4ccc1c2c34.

What is the InChIKey of 1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine?

The InChIKey is USCUQVUUSUUQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2/c1-33-10-3-5-18-45(33)53(47-30-26-39-22-20-35-12-7-14-37-24-28-43(47)51(39)49(35)37)41-16-9-17-42(32-41)54(46-19-6-4-11-34(46)2)48-31-27-40-23-21-36-13-8-15-38-25-29-44(48)52(40)50(36)38/h3-32H,1-2H3.

What are the key properties of 1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine?

1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine has a molecular weight of 688.87 g/mol, XLogP of 15.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(2-methylphenyl)-1-N,3-N-di(pyren-1-yl)benzene-1,3-diamine is sourced from PubChem (CID 15220908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).