2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]

C60H37N3O — CID 162694250

About 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]

2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] (PubChem CID 162694250) has the molecular formula C60H37N3O and a molecular weight of 815.98 g/mol. Its IUPAC name is 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene].

Molecular Properties

• Compound Name: 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]
• PubChem CID: 162694250
• Molecular Formula: C60H37N3O
• Molecular Weight: 815.98 g/mol
• Exact Mass: 815.29
• IUPAC Name: 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]
• SMILES: c1ccc(-c2cc(-c3cccc(-c4ccc5nc(-c6ccccc6)c6cc7c(cc6c5c4)C4(c5ccccc5O7)c5ccccc5-c5ccccc54)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C60H37N3O/c1-4-17-38(18-5-1)54-37-55(63-59(62-54)40-21-8-3-9-22-40)43-24-16-23-41(33-43)42-31-32-53-47(34-42)46-35-52-57(36-48(46)58(61-53)39-19-6-2-7-20-39)64-56-30-15-14-29-51(56)60(52)49-27-12-10-25-44(49)45-26-11-13-28-50(45)60/h1-37H
• InChIKey: LIKQRLPQIHXCFK-UHFFFAOYSA-N
• XLogP: 14.98
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.98
LogP ≤ 5	14.98
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-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]?

The IUPAC name of 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] (CID 162694250) is 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene].

What is the SMILES notation for 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]?

The canonical SMILES for 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] is c1ccc(-c2cc(-c3cccc(-c4ccc5nc(-c6ccccc6)c6cc7c(cc6c5c4)C4(c5ccccc5O7)c5ccccc5-c5ccccc54)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]?

The InChIKey is LIKQRLPQIHXCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37N3O/c1-4-17-38(18-5-1)54-37-55(63-59(62-54)40-21-8-3-9-22-40)43-24-16-23-41(33-43)42-31-32-53-47(34-42)46-35-52-57(36-48(46)58(61-53)39-19-6-2-7-20-39)64-56-30-15-14-29-51(56)60(52)49-27-12-10-25-44(49)45-26-11-13-28-50(45)60/h1-37H.

What are the key properties of 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene]?

2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] has a molecular weight of 815.98 g/mol, XLogP of 14.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[2,3-j]phenanthridine-13,9'-fluorene] is sourced from PubChem (CID 162694250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).