3-[9-[4-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole

C65H38N6 — CID 123258860

About 3-[9-[4-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole

3-[9-[4-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole (PubChem CID 123258860) has the molecular formula C65H38N6 and a molecular weight of 903.06 g/mol. Its IUPAC name is 3-[9-[4-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[9-[4-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
• PubChem CID: 123258860
• Molecular Formula: C65H38N6
• Molecular Weight: 903.06 g/mol
• Exact Mass: 902.32
• IUPAC Name: 3-[9-[4-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)n3)ccc1-2
• InChI: InChI=1S/C65H38N6/c1-66-44-31-34-49-48-32-29-43(37-56(48)65(57(49)39-44)54-24-12-8-20-46(54)47-21-9-13-25-55(47)65)63-67-62(40-16-4-2-5-17-40)68-64(69-63)71-59-27-15-10-22-50(59)52-33-28-42(38-61(52)71)41-30-35-60-53(36-41)51-23-11-14-26-58(51)70(60)45-18-6-3-7-19-45/h2-39H
• InChIKey: METRHXNHMMRQAC-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 52.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.06
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole?

The IUPAC name of 3-[9-[4-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole (CID 123258860) is 3-[9-[4-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[9-[4-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[9-[4-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole is [C-]#[N+]c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)n3)ccc1-2.

What is the InChIKey of 3-[9-[4-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole?

The InChIKey is METRHXNHMMRQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H38N6/c1-66-44-31-34-49-48-32-29-43(37-56(48)65(57(49)39-44)54-24-12-8-20-46(54)47-21-9-13-25-55(47)65)63-67-62(40-16-4-2-5-17-40)68-64(69-63)71-59-27-15-10-22-50(59)52-33-28-42(38-61(52)71)41-30-35-60-53(36-41)51-23-11-14-26-58(51)70(60)45-18-6-3-7-19-45/h2-39H.

What are the key properties of 3-[9-[4-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole?

3-[9-[4-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole has a molecular weight of 903.06 g/mol, XLogP of 15.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-(7'-isocyano-9,9'-spirobi[fluorene]-2'-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 123258860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).