8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine

C61H39N3 — CID 122665355

About 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine

8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine (PubChem CID 122665355) has the molecular formula C61H39N3 and a molecular weight of 814.00 g/mol. Its IUPAC name is 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine.

Molecular Properties

• Compound Name: 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
• PubChem CID: 122665355
• Molecular Formula: C61H39N3
• Molecular Weight: 814.00 g/mol
• Exact Mass: 813.31
• IUPAC Name: 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
• SMILES: c1ccc(-c2cccc(-c3cc(-c4ccc(-c5cc6c(-c7ccc8ccccc8c7)nc7ccccc7c6c6ccccc56)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1
• InChI: InChI=1S/C61H39N3/c1-3-15-40(16-4-1)46-21-13-23-48(35-46)58-39-57(63-61(64-58)50-24-14-22-47(37-50)41-17-5-2-6-18-41)44-32-30-43(31-33-44)54-38-55-59(52-26-10-9-25-51(52)54)53-27-11-12-28-56(53)62-60(55)49-34-29-42-19-7-8-20-45(42)36-49/h1-39H
• InChIKey: UGAIYVIXPROBTK-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.00
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine?

The IUPAC name of 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine (CID 122665355) is 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine.

What is the SMILES notation for 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine?

The canonical SMILES for 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine is c1ccc(-c2cccc(-c3cc(-c4ccc(-c5cc6c(-c7ccc8ccccc8c7)nc7ccccc7c6c6ccccc56)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1.

What is the InChIKey of 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine?

The InChIKey is UGAIYVIXPROBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N3/c1-3-15-40(16-4-1)46-21-13-23-48(35-46)58-39-57(63-61(64-58)50-24-14-22-47(37-50)41-17-5-2-6-18-41)44-32-30-43(31-33-44)54-38-55-59(52-26-10-9-25-51(52)54)53-27-11-12-28-56(53)62-60(55)49-34-29-42-19-7-8-20-45(42)36-49/h1-39H.

What are the key properties of 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine?

8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine has a molecular weight of 814.00 g/mol, XLogP of 16.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine is sourced from PubChem (CID 122665355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).