5-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4-isocyanophenyl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole

C92H84N6 — CID 153432273

About 5-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4-isocyanophenyl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole

5-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4-isocyanophenyl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 153432273) has the molecular formula C92H84N6 and a molecular weight of 1273.73 g/mol. Its IUPAC name is 5-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4-isocyanophenyl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 5-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4-isocyanophenyl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
• PubChem CID: 153432273
• Molecular Formula: C92H84N6
• Molecular Weight: 1273.73 g/mol
• Exact Mass: 1272.68
• IUPAC Name: 5-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4-isocyanophenyl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
• SMILES: [C-]#[N+]c1ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)C(C)(C)c3ccccc3-5)c(-c3cc(-c4nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)n4)ccc3-n3c4ccccc4c4cc5c(cc43)C(C)(C)c3ccccc3-5)c2)cc1
• InChI: InChI=1S/C92H84N6/c1-87(2,3)59-42-57(43-60(48-59)88(4,5)6)85-94-84(95-86(96-85)58-44-61(89(7,8)9)49-62(45-58)90(10,11)12)56-37-41-81(98-79-33-25-21-29-67(79)73-51-69-65-27-19-23-31-75(65)92(15,16)77(69)53-83(73)98)71(47-56)70-46-55(54-34-38-63(93-17)39-35-54)36-40-80(70)97-78-32-24-20-28-66(78)72-50-68-64-26-18-22-30-74(64)91(13,14)76(68)52-82(72)97/h18-53H,1-16H3
• InChIKey: CBPMISFPFUBVGP-UHFFFAOYSA-N
• XLogP: 24.75
• TPSA: 52.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1273.73
LogP ≤ 5	24.75
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 5-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4-isocyanophenyl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?

The IUPAC name of 5-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4-isocyanophenyl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole (CID 153432273) is 5-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4-isocyanophenyl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole.

What is the SMILES notation for 5-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4-isocyanophenyl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?

The canonical SMILES for 5-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4-isocyanophenyl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole is [C-]#[N+]c1ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)C(C)(C)c3ccccc3-5)c(-c3cc(-c4nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)n4)ccc3-n3c4ccccc4c4cc5c(cc43)C(C)(C)c3ccccc3-5)c2)cc1.

What is the InChIKey of 5-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4-isocyanophenyl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?

The InChIKey is CBPMISFPFUBVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H84N6/c1-87(2,3)59-42-57(43-60(48-59)88(4,5)6)85-94-84(95-86(96-85)58-44-61(89(7,8)9)49-62(45-58)90(10,11)12)56-37-41-81(98-79-33-25-21-29-67(79)73-51-69-65-27-19-23-31-75(65)92(15,16)77(69)53-83(73)98)71(47-56)70-46-55(54-34-38-63(93-17)39-35-54)36-40-80(70)97-78-32-24-20-28-66(78)72-50-68-64-26-18-22-30-74(64)91(13,14)76(68)52-82(72)97/h18-53H,1-16H3.

What are the key properties of 5-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4-isocyanophenyl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole?

5-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4-isocyanophenyl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 1273.73 g/mol, XLogP of 24.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4-isocyanophenyl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 153432273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).