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

C51H32N4 — CID 156551590

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

11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-3-ylindolo[3,2-c]quinoline (PubChem CID 156551590) has the molecular formula C51H32N4 and a molecular weight of 700.85 g/mol. Its IUPAC name is 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-3-ylindolo[3,2-c]quinoline.

Molecular Properties

• Compound Name: 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-3-ylindolo[3,2-c]quinoline
• PubChem CID: 156551590
• Molecular Formula: C51H32N4
• Molecular Weight: 700.85 g/mol
• Exact Mass: 700.26
• IUPAC Name: 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-3-ylindolo[3,2-c]quinoline
• SMILES: c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5c(-c6ccc7ccc8ccccc8c7c6)nc6ccccc6c54)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C51H32N4/c1-3-14-35(15-4-1)45-32-46(54-51(53-45)37-16-5-2-6-17-37)36-27-29-39(30-28-36)55-47-22-12-10-20-42(47)48-49(52-44-21-11-9-19-41(44)50(48)55)38-26-25-34-24-23-33-13-7-8-18-40(33)43(34)31-38/h1-32H
• InChIKey: DTJNZISBXJGACW-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.85
LogP ≤ 5	13.10
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-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-3-ylindolo[3,2-c]quinoline?

The IUPAC name of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-3-ylindolo[3,2-c]quinoline (CID 156551590) is 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-3-ylindolo[3,2-c]quinoline.

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

The canonical SMILES for 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-3-ylindolo[3,2-c]quinoline is c1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5c(-c6ccc7ccc8ccccc8c7c6)nc6ccccc6c54)cc3)nc(-c3ccccc3)n2)cc1.

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

The InChIKey is DTJNZISBXJGACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4/c1-3-14-35(15-4-1)45-32-46(54-51(53-45)37-16-5-2-6-17-37)36-27-29-39(30-28-36)55-47-22-12-10-20-42(47)48-49(52-44-21-11-9-19-41(44)50(48)55)38-26-25-34-24-23-33-13-7-8-18-40(33)43(34)31-38/h1-32H.

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

11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-3-ylindolo[3,2-c]quinoline has a molecular weight of 700.85 g/mol, XLogP of 13.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenanthren-3-ylindolo[3,2-c]quinoline is sourced from PubChem (CID 156551590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).