2-[4-[2'-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-4,6-diphenylpyrimidine

C54H33N3O — CID 156675428

About 2-[4-[2'-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-4,6-diphenylpyrimidine

2-[4-[2'-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 156675428) has the molecular formula C54H33N3O and a molecular weight of 739.88 g/mol. Its IUPAC name is 2-[4-[2'-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[2'-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-4,6-diphenylpyrimidine
• PubChem CID: 156675428
• Molecular Formula: C54H33N3O
• Molecular Weight: 739.88 g/mol
• Exact Mass: 739.26
• IUPAC Name: 2-[4-[2'-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-4,6-diphenylpyrimidine
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3ccc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)cc32)cc1
• InChI: InChI=1S/C54H33N3O/c1-55-42-28-24-36(25-29-42)41-27-31-52-48(33-41)54(46-18-10-11-19-51(46)58-52)45-17-9-8-16-43(45)44-30-26-40(32-47(44)54)35-20-22-39(23-21-35)53-56-49(37-12-4-2-5-13-37)34-50(57-53)38-14-6-3-7-15-38/h2-34H
• InChIKey: DGPNRDSHLHJCOB-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 39.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.88
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2'-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-4,6-diphenylpyrimidine?

The IUPAC name of 2-[4-[2'-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-4,6-diphenylpyrimidine (CID 156675428) is 2-[4-[2'-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-4,6-diphenylpyrimidine.

What is the SMILES notation for 2-[4-[2'-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-4,6-diphenylpyrimidine?

The canonical SMILES for 2-[4-[2'-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-4,6-diphenylpyrimidine is [C-]#[N+]c1ccc(-c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3ccc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4)cc32)cc1.

What is the InChIKey of 2-[4-[2'-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-4,6-diphenylpyrimidine?

The InChIKey is DGPNRDSHLHJCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3O/c1-55-42-28-24-36(25-29-42)41-27-31-52-48(33-41)54(46-18-10-11-19-51(46)58-52)45-17-9-8-16-43(45)44-30-26-40(32-47(44)54)35-20-22-39(23-21-35)53-56-49(37-12-4-2-5-13-37)34-50(57-53)38-14-6-3-7-15-38/h2-34H.

What are the key properties of 2-[4-[2'-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-4,6-diphenylpyrimidine?

2-[4-[2'-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 739.88 g/mol, XLogP of 13.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2'-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 156675428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).