5-[4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-7-(2-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole

C76H47N5 — CID 170542502

About 5-[4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-7-(2-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole

5-[4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-7-(2-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole (PubChem CID 170542502) has the molecular formula C76H47N5 and a molecular weight of 1030.25 g/mol. Its IUPAC name is 5-[4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-7-(2-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 5-[4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-7-(2-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole
• PubChem CID: 170542502
• Molecular Formula: C76H47N5
• Molecular Weight: 1030.25 g/mol
• Exact Mass: 1029.38
• IUPAC Name: 5-[4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-7-(2-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)nc(-n3c4ccccc4c4cc5c6ccccc6n(-c6ccccc6-c6ccc7c8ccccc8c8ccccc8c7c6)c5cc43)n2)cc1
• InChI: InChI=1S/C76H47N5/c1-4-22-48(23-5-1)73-77-74(50-41-43-60-59-33-14-18-36-66(59)76(67(60)45-50,51-24-6-2-7-25-51)52-26-8-3-9-27-52)79-75(78-73)81-70-39-21-17-35-62(70)65-46-64-61-34-16-20-38-69(61)80(71(64)47-72(65)81)68-37-19-15-28-53(68)49-40-42-58-56-31-11-10-29-54(56)55-30-12-13-32-57(55)63(58)44-49/h1-47H
• InChIKey: NJTJMZNWGGXLCC-UHFFFAOYSA-N
• XLogP: 18.89
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1030.25
LogP ≤ 5	18.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-7-(2-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole?

The IUPAC name of 5-[4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-7-(2-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole (CID 170542502) is 5-[4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-7-(2-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole.

What is the SMILES notation for 5-[4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-7-(2-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole?

The canonical SMILES for 5-[4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-7-(2-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole is c1ccc(-c2nc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)nc(-n3c4ccccc4c4cc5c6ccccc6n(-c6ccccc6-c6ccc7c8ccccc8c8ccccc8c7c6)c5cc43)n2)cc1.

What is the InChIKey of 5-[4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-7-(2-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole?

The InChIKey is NJTJMZNWGGXLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H47N5/c1-4-22-48(23-5-1)73-77-74(50-41-43-60-59-33-14-18-36-66(59)76(67(60)45-50,51-24-6-2-7-25-51)52-26-8-3-9-27-52)79-75(78-73)81-70-39-21-17-35-62(70)65-46-64-61-34-16-20-38-69(61)80(71(64)47-72(65)81)68-37-19-15-28-53(68)49-40-42-58-56-31-11-10-29-54(56)55-30-12-13-32-57(55)63(58)44-49/h1-47H.

What are the key properties of 5-[4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-7-(2-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole?

5-[4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-7-(2-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole has a molecular weight of 1030.25 g/mol, XLogP of 18.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-7-(2-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole is sourced from PubChem (CID 170542502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).