2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenylpyrimidin-2-yl)benzene-1,4-diamine

C62H42N8 — CID 146472248

About 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenylpyrimidin-2-yl)benzene-1,4-diamine

2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenylpyrimidin-2-yl)benzene-1,4-diamine (PubChem CID 146472248) has the molecular formula C62H42N8 and a molecular weight of 899.07 g/mol. Its IUPAC name is 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenylpyrimidin-2-yl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenylpyrimidin-2-yl)benzene-1,4-diamine
• PubChem CID: 146472248
• Molecular Formula: C62H42N8
• Molecular Weight: 899.07 g/mol
• Exact Mass: 898.35
• IUPAC Name: 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenylpyrimidin-2-yl)benzene-1,4-diamine
• SMILES: Nc1c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(-n2c3ccccc3c3ccccc32)c(N)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C62H42N8/c63-57-55(61-65-47(39-21-5-1-6-22-39)37-48(66-61)40-23-7-2-8-24-40)59(69-51-33-17-13-29-43(51)44-30-14-18-34-52(44)69)58(64)56(60(57)70-53-35-19-15-31-45(53)46-32-16-20-36-54(46)70)62-67-49(41-25-9-3-10-26-41)38-50(68-62)42-27-11-4-12-28-42/h1-38H,63-64H2
• InChIKey: PXZLTCCPDNCAIC-UHFFFAOYSA-N
• XLogP: 14.63
• TPSA: 113.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.07
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenylpyrimidin-2-yl)benzene-1,4-diamine?

The IUPAC name of 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenylpyrimidin-2-yl)benzene-1,4-diamine (CID 146472248) is 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenylpyrimidin-2-yl)benzene-1,4-diamine.

What is the SMILES notation for 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenylpyrimidin-2-yl)benzene-1,4-diamine?

The canonical SMILES for 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenylpyrimidin-2-yl)benzene-1,4-diamine is Nc1c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(-n2c3ccccc3c3ccccc32)c(N)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenylpyrimidin-2-yl)benzene-1,4-diamine?

The InChIKey is PXZLTCCPDNCAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N8/c63-57-55(61-65-47(39-21-5-1-6-22-39)37-48(66-61)40-23-7-2-8-24-40)59(69-51-33-17-13-29-43(51)44-30-14-18-34-52(44)69)58(64)56(60(57)70-53-35-19-15-31-45(53)46-32-16-20-36-54(46)70)62-67-49(41-25-9-3-10-26-41)38-50(68-62)42-27-11-4-12-28-42/h1-38H,63-64H2.

What are the key properties of 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenylpyrimidin-2-yl)benzene-1,4-diamine?

2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenylpyrimidin-2-yl)benzene-1,4-diamine has a molecular weight of 899.07 g/mol, XLogP of 14.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-di(carbazol-9-yl)-3,6-bis(4,6-diphenylpyrimidin-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 146472248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).