3-(2-anthracen-9-ylpyrimidin-5-yl)-2-(4-carbazol-9-ylphenyl)phenanthro[9,10-d]imidazole

C51H31N5 — CID 134249995

About 3-(2-anthracen-9-ylpyrimidin-5-yl)-2-(4-carbazol-9-ylphenyl)phenanthro[9,10-d]imidazole

3-(2-anthracen-9-ylpyrimidin-5-yl)-2-(4-carbazol-9-ylphenyl)phenanthro[9,10-d]imidazole (PubChem CID 134249995) has the molecular formula C51H31N5 and a molecular weight of 713.84 g/mol. Its IUPAC name is 3-(2-anthracen-9-ylpyrimidin-5-yl)-2-(4-carbazol-9-ylphenyl)phenanthro[9,10-d]imidazole.

Molecular Properties

• Compound Name: 3-(2-anthracen-9-ylpyrimidin-5-yl)-2-(4-carbazol-9-ylphenyl)phenanthro[9,10-d]imidazole
• PubChem CID: 134249995
• Molecular Formula: C51H31N5
• Molecular Weight: 713.84 g/mol
• Exact Mass: 713.26
• IUPAC Name: 3-(2-anthracen-9-ylpyrimidin-5-yl)-2-(4-carbazol-9-ylphenyl)phenanthro[9,10-d]imidazole
• SMILES: c1ccc2c(-c3ncc(-n4c(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)nc5c6ccccc6c6ccccc6c54)cn3)c3ccccc3cc2c1
• InChI: InChI=1S/C51H31N5/c1-3-15-37-33(13-1)29-34-14-2-4-16-38(34)47(37)50-52-30-36(31-53-50)56-49-44-22-8-6-18-40(44)39-17-5-7-21-43(39)48(49)54-51(56)32-25-27-35(28-26-32)55-45-23-11-9-19-41(45)42-20-10-12-24-46(42)55/h1-31H
• InChIKey: ARQJYTGWIURBLT-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.84
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-anthracen-9-ylpyrimidin-5-yl)-2-(4-carbazol-9-ylphenyl)phenanthro[9,10-d]imidazole?

The IUPAC name of 3-(2-anthracen-9-ylpyrimidin-5-yl)-2-(4-carbazol-9-ylphenyl)phenanthro[9,10-d]imidazole (CID 134249995) is 3-(2-anthracen-9-ylpyrimidin-5-yl)-2-(4-carbazol-9-ylphenyl)phenanthro[9,10-d]imidazole.

What is the SMILES notation for 3-(2-anthracen-9-ylpyrimidin-5-yl)-2-(4-carbazol-9-ylphenyl)phenanthro[9,10-d]imidazole?

The canonical SMILES for 3-(2-anthracen-9-ylpyrimidin-5-yl)-2-(4-carbazol-9-ylphenyl)phenanthro[9,10-d]imidazole is c1ccc2c(-c3ncc(-n4c(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)nc5c6ccccc6c6ccccc6c54)cn3)c3ccccc3cc2c1.

What is the InChIKey of 3-(2-anthracen-9-ylpyrimidin-5-yl)-2-(4-carbazol-9-ylphenyl)phenanthro[9,10-d]imidazole?

The InChIKey is ARQJYTGWIURBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5/c1-3-15-37-33(13-1)29-34-14-2-4-16-38(34)47(37)50-52-30-36(31-53-50)56-49-44-22-8-6-18-40(44)39-17-5-7-21-43(39)48(49)54-51(56)32-25-27-35(28-26-32)55-45-23-11-9-19-41(45)42-20-10-12-24-46(42)55/h1-31H.

What are the key properties of 3-(2-anthracen-9-ylpyrimidin-5-yl)-2-(4-carbazol-9-ylphenyl)phenanthro[9,10-d]imidazole?

3-(2-anthracen-9-ylpyrimidin-5-yl)-2-(4-carbazol-9-ylphenyl)phenanthro[9,10-d]imidazole has a molecular weight of 713.84 g/mol, XLogP of 12.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-anthracen-9-ylpyrimidin-5-yl)-2-(4-carbazol-9-ylphenyl)phenanthro[9,10-d]imidazole is sourced from PubChem (CID 134249995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).