5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-2-phenanthridin-6-ylindeno[2,1-b]carbazole

C56H38N4 — CID 121337578

About 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-2-phenanthridin-6-ylindeno[2,1-b]carbazole

5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-2-phenanthridin-6-ylindeno[2,1-b]carbazole (PubChem CID 121337578) has the molecular formula C56H38N4 and a molecular weight of 766.95 g/mol. Its IUPAC name is 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-2-phenanthridin-6-ylindeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-2-phenanthridin-6-ylindeno[2,1-b]carbazole
• PubChem CID: 121337578
• Molecular Formula: C56H38N4
• Molecular Weight: 766.95 g/mol
• Exact Mass: 766.31
• IUPAC Name: 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-2-phenanthridin-6-ylindeno[2,1-b]carbazole
• SMILES: CC1(C)c2ccccc2-c2cc3c4cc(-c5nc6ccccc6c6ccccc56)ccc4n(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3cc21
• InChI: InChI=1S/C56H38N4/c1-56(2)47-26-13-11-23-41(47)44-32-46-45-31-37(54-43-25-10-9-22-40(43)42-24-12-14-27-49(42)57-54)28-29-52(45)60(53(46)33-48(44)56)39-21-15-20-38(30-39)55-58-50(35-16-5-3-6-17-35)34-51(59-55)36-18-7-4-8-19-36/h3-34H,1-2H3
• InChIKey: YZMBNYZYJSZJAY-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.95
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-2-phenanthridin-6-ylindeno[2,1-b]carbazole?

The IUPAC name of 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-2-phenanthridin-6-ylindeno[2,1-b]carbazole (CID 121337578) is 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-2-phenanthridin-6-ylindeno[2,1-b]carbazole.

What is the SMILES notation for 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-2-phenanthridin-6-ylindeno[2,1-b]carbazole?

The canonical SMILES for 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-2-phenanthridin-6-ylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4cc(-c5nc6ccccc6c6ccccc56)ccc4n(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3cc21.

What is the InChIKey of 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-2-phenanthridin-6-ylindeno[2,1-b]carbazole?

The InChIKey is YZMBNYZYJSZJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N4/c1-56(2)47-26-13-11-23-41(47)44-32-46-45-31-37(54-43-25-10-9-22-40(43)42-24-12-14-27-49(42)57-54)28-29-52(45)60(53(46)33-48(44)56)39-21-15-20-38(30-39)55-58-50(35-16-5-3-6-17-35)34-51(59-55)36-18-7-4-8-19-36/h3-34H,1-2H3.

What are the key properties of 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-2-phenanthridin-6-ylindeno[2,1-b]carbazole?

5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-2-phenanthridin-6-ylindeno[2,1-b]carbazole has a molecular weight of 766.95 g/mol, XLogP of 14.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-7,7-dimethyl-2-phenanthridin-6-ylindeno[2,1-b]carbazole is sourced from PubChem (CID 121337578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).