2-[4-[3-[4-(4-isocyanophenyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

C63H38N4 — CID 158025405

About 2-[4-[3-[4-(4-isocyanophenyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-[3-[4-(4-isocyanophenyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 158025405) has the molecular formula C63H38N4 and a molecular weight of 851.02 g/mol. Its IUPAC name is 2-[4-[3-[4-(4-isocyanophenyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[3-[4-(4-isocyanophenyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 158025405
• Molecular Formula: C63H38N4
• Molecular Weight: 851.02 g/mol
• Exact Mass: 850.31
• IUPAC Name: 2-[4-[3-[4-(4-isocyanophenyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: [C-]#[N+]c1ccc(-c2ccc(-c3ccc4c5c(cccc35)C3(c5ccccc5-c5ccccc53)c3cc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)ccc3-4)cc2)cc1
• InChI: InChI=1S/C63H38N4/c1-64-48-34-31-41(32-35-48)40-23-27-43(28-24-40)49-37-38-54-52-36-33-47(39-58(52)63(57-22-12-19-53(49)59(54)57)55-20-10-8-17-50(55)51-18-9-11-21-56(51)63)42-25-29-46(30-26-42)62-66-60(44-13-4-2-5-14-44)65-61(67-62)45-15-6-3-7-16-45/h2-39H
• InChIKey: FGNXANWQUUHXSY-UHFFFAOYSA-N
• XLogP: 15.92
• TPSA: 43.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.02
LogP ≤ 5	15.92
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-[3-[4-(4-isocyanophenyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[3-[4-(4-isocyanophenyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 158025405) is 2-[4-[3-[4-(4-isocyanophenyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-[3-[4-(4-isocyanophenyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-[3-[4-(4-isocyanophenyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is [C-]#[N+]c1ccc(-c2ccc(-c3ccc4c5c(cccc35)C3(c5ccccc5-c5ccccc53)c3cc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)ccc3-4)cc2)cc1.

What is the InChIKey of 2-[4-[3-[4-(4-isocyanophenyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is FGNXANWQUUHXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38N4/c1-64-48-34-31-41(32-35-48)40-23-27-43(28-24-40)49-37-38-54-52-36-33-47(39-58(52)63(57-22-12-19-53(49)59(54)57)55-20-10-8-17-50(55)51-18-9-11-21-56(51)63)42-25-29-46(30-26-42)62-66-60(44-13-4-2-5-14-44)65-61(67-62)45-15-6-3-7-16-45/h2-39H.

What are the key properties of 2-[4-[3-[4-(4-isocyanophenyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[4-[3-[4-(4-isocyanophenyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 851.02 g/mol, XLogP of 15.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[4-(4-isocyanophenyl)phenyl]spiro[benzo[a]phenalene-7,9'-fluorene]-9-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 158025405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).