2-(4-dibenzothiophen-4-ylphenyl)-6-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine

C63H39N3S — CID 153084014

About 2-(4-dibenzothiophen-4-ylphenyl)-6-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine

2-(4-dibenzothiophen-4-ylphenyl)-6-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine (PubChem CID 153084014) has the molecular formula C63H39N3S and a molecular weight of 870.09 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-4-ylphenyl)-6-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine.

Molecular Properties

• Compound Name: 2-(4-dibenzothiophen-4-ylphenyl)-6-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
• PubChem CID: 153084014
• Molecular Formula: C63H39N3S
• Molecular Weight: 870.09 g/mol
• Exact Mass: 869.29
• IUPAC Name: 2-(4-dibenzothiophen-4-ylphenyl)-6-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
• SMILES: c1ccc(-c2cccc(-c3cc(-c4ccc(-c5nc6ccc(-c7ccc(-c8cccc9c8sc8ccccc89)cc7)cc6c6c5ccc5ccccc56)cc4)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C63H39N3S/c1-3-13-40(14-4-1)47-18-11-19-49(37-47)58-39-57(65-63(66-58)46-16-5-2-6-17-46)44-29-31-45(32-30-44)61-54-35-33-42-15-7-8-20-50(42)60(54)55-38-48(34-36-56(55)64-61)41-25-27-43(28-26-41)51-22-12-23-53-52-21-9-10-24-59(52)67-62(51)53/h1-39H
• InChIKey: VNVKZJJJHJJOAP-UHFFFAOYSA-N
• XLogP: 17.37
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.09
LogP ≤ 5	17.37
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 2-(4-dibenzothiophen-4-ylphenyl)-6-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine?

The IUPAC name of 2-(4-dibenzothiophen-4-ylphenyl)-6-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine (CID 153084014) is 2-(4-dibenzothiophen-4-ylphenyl)-6-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine.

What is the SMILES notation for 2-(4-dibenzothiophen-4-ylphenyl)-6-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine?

The canonical SMILES for 2-(4-dibenzothiophen-4-ylphenyl)-6-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine is c1ccc(-c2cccc(-c3cc(-c4ccc(-c5nc6ccc(-c7ccc(-c8cccc9c8sc8ccccc89)cc7)cc6c6c5ccc5ccccc56)cc4)nc(-c4ccccc4)n3)c2)cc1.

What is the InChIKey of 2-(4-dibenzothiophen-4-ylphenyl)-6-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine?

The InChIKey is VNVKZJJJHJJOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N3S/c1-3-13-40(14-4-1)47-18-11-19-49(37-47)58-39-57(65-63(66-58)46-16-5-2-6-17-46)44-29-31-45(32-30-44)61-54-35-33-42-15-7-8-20-50(42)60(54)55-38-48(34-36-56(55)64-61)41-25-27-43(28-26-41)51-22-12-23-53-52-21-9-10-24-59(52)67-62(51)53/h1-39H.

What are the key properties of 2-(4-dibenzothiophen-4-ylphenyl)-6-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine?

2-(4-dibenzothiophen-4-ylphenyl)-6-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine has a molecular weight of 870.09 g/mol, XLogP of 17.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-dibenzothiophen-4-ylphenyl)-6-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 153084014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).