11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-phenanthren-3-ylnaphthalen-1-yl)indolo[3,2-c]quinoline

C61H38N4 — CID 146480993

About 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-phenanthren-3-ylnaphthalen-1-yl)indolo[3,2-c]quinoline

11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-phenanthren-3-ylnaphthalen-1-yl)indolo[3,2-c]quinoline (PubChem CID 146480993) has the molecular formula C61H38N4 and a molecular weight of 827.00 g/mol. Its IUPAC name is 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-phenanthren-3-ylnaphthalen-1-yl)indolo[3,2-c]quinoline.

Molecular Properties

• Compound Name: 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-phenanthren-3-ylnaphthalen-1-yl)indolo[3,2-c]quinoline
• PubChem CID: 146480993
• Molecular Formula: C61H38N4
• Molecular Weight: 827.00 g/mol
• Exact Mass: 826.31
• IUPAC Name: 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-phenanthren-3-ylnaphthalen-1-yl)indolo[3,2-c]quinoline
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c(-c6ccc(-c7ccc8ccc9ccccc9c8c7)c7ccccc67)nc6ccccc6c54)cc3)n2)cc1
• InChI: InChI=1S/C61H38N4/c1-3-16-41(17-4-1)55-38-56(42-18-5-2-6-19-42)64-61(63-55)43-31-33-45(34-32-43)65-57-26-14-12-24-52(57)58-59(62-54-25-13-11-23-51(54)60(58)65)50-36-35-47(48-21-9-10-22-49(48)50)44-30-29-40-28-27-39-15-7-8-20-46(39)53(40)37-44/h1-38H
• InChIKey: HVWSIWAMOSPERB-UHFFFAOYSA-N
• XLogP: 15.92
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.00
LogP ≤ 5	15.92
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 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-phenanthren-3-ylnaphthalen-1-yl)indolo[3,2-c]quinoline?

The IUPAC name of 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-phenanthren-3-ylnaphthalen-1-yl)indolo[3,2-c]quinoline (CID 146480993) is 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-phenanthren-3-ylnaphthalen-1-yl)indolo[3,2-c]quinoline.

What is the SMILES notation for 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-phenanthren-3-ylnaphthalen-1-yl)indolo[3,2-c]quinoline?

The canonical SMILES for 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-phenanthren-3-ylnaphthalen-1-yl)indolo[3,2-c]quinoline is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c(-c6ccc(-c7ccc8ccc9ccccc9c8c7)c7ccccc67)nc6ccccc6c54)cc3)n2)cc1.

What is the InChIKey of 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-phenanthren-3-ylnaphthalen-1-yl)indolo[3,2-c]quinoline?

The InChIKey is HVWSIWAMOSPERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N4/c1-3-16-41(17-4-1)55-38-56(42-18-5-2-6-19-42)64-61(63-55)43-31-33-45(34-32-43)65-57-26-14-12-24-52(57)58-59(62-54-25-13-11-23-51(54)60(58)65)50-36-35-47(48-21-9-10-22-49(48)50)44-30-29-40-28-27-39-15-7-8-20-46(39)53(40)37-44/h1-38H.

What are the key properties of 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-phenanthren-3-ylnaphthalen-1-yl)indolo[3,2-c]quinoline?

11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-phenanthren-3-ylnaphthalen-1-yl)indolo[3,2-c]quinoline has a molecular weight of 827.00 g/mol, XLogP of 15.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-phenanthren-3-ylnaphthalen-1-yl)indolo[3,2-c]quinoline is sourced from PubChem (CID 146480993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).