8-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine

C65H39N3 — CID 122665310

About 8-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine

8-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine (PubChem CID 122665310) has the molecular formula C65H39N3 and a molecular weight of 862.05 g/mol. Its IUPAC name is 8-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine.

Molecular Properties

• Compound Name: 8-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
• PubChem CID: 122665310
• Molecular Formula: C65H39N3
• Molecular Weight: 862.05 g/mol
• Exact Mass: 861.31
• IUPAC Name: 8-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine
• SMILES: c1cc(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3cc4ccccc4c4ccccc34)n2)cc(-c2cc3c(-c4ccc5ccccc5c4)nc4ccccc4c3c3ccccc23)c1
• InChI: InChI=1S/C65H39N3/c1-2-17-41-34-46(33-32-40(41)16-1)64-59-38-56(53-28-11-12-29-54(53)63(59)55-30-13-14-31-60(55)66-64)42-20-15-21-45(35-42)61-39-62(57-36-43-18-3-5-22-47(43)49-24-7-9-26-51(49)57)68-65(67-61)58-37-44-19-4-6-23-48(44)50-25-8-10-27-52(50)58/h1-39H
• InChIKey: UCFRYTUCQFMPGR-UHFFFAOYSA-N
• XLogP: 17.43
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.05
LogP ≤ 5	17.43
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-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine?

The IUPAC name of 8-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine (CID 122665310) is 8-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine.

What is the SMILES notation for 8-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine?

The canonical SMILES for 8-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine is c1cc(-c2cc(-c3cc4ccccc4c4ccccc34)nc(-c3cc4ccccc4c4ccccc34)n2)cc(-c2cc3c(-c4ccc5ccccc5c4)nc4ccccc4c3c3ccccc23)c1.

What is the InChIKey of 8-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine?

The InChIKey is UCFRYTUCQFMPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H39N3/c1-2-17-41-34-46(33-32-40(41)16-1)64-59-38-56(53-28-11-12-29-54(53)63(59)55-30-13-14-31-60(55)66-64)42-20-15-21-45(35-42)61-39-62(57-36-43-18-3-5-22-47(43)49-24-7-9-26-51(49)57)68-65(67-61)58-37-44-19-4-6-23-48(44)50-25-8-10-27-52(50)58/h1-39H.

What are the key properties of 8-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine?

8-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine has a molecular weight of 862.05 g/mol, XLogP of 17.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[2,6-di(phenanthren-9-yl)pyrimidin-4-yl]phenyl]-6-naphthalen-2-ylbenzo[k]phenanthridine is sourced from PubChem (CID 122665310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).