9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(3-tert-butylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]phenyl]-3-tert-butylcarbazole

C82H84N6 — CID 153432037

About 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(3-tert-butylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]phenyl]-3-tert-butylcarbazole

9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(3-tert-butylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]phenyl]-3-tert-butylcarbazole (PubChem CID 153432037) has the molecular formula C82H84N6 and a molecular weight of 1153.62 g/mol. Its IUPAC name is 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(3-tert-butylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]phenyl]-3-tert-butylcarbazole.

Molecular Properties

• Compound Name: 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(3-tert-butylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]phenyl]-3-tert-butylcarbazole
• PubChem CID: 153432037
• Molecular Formula: C82H84N6
• Molecular Weight: 1153.62 g/mol
• Exact Mass: 1152.68
• IUPAC Name: 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(3-tert-butylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]phenyl]-3-tert-butylcarbazole
• SMILES: [C-]#[N+]c1cccc(-c2ccc(-n3c4ccccc4c4cc(C(C)(C)C)ccc43)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-n3c4ccccc4c4cc(C(C)(C)C)ccc43)c2)c1
• InChI: InChI=1S/C82H84N6/c1-77(2,3)55-33-37-72-66(48-55)62-27-20-22-29-68(62)87(72)70-35-31-51(50-25-24-26-61(43-50)83-19)44-64(70)65-45-52(32-36-71(65)88-69-30-23-21-28-63(69)67-49-56(78(4,5)6)34-38-73(67)88)74-84-75(53-39-57(79(7,8)9)46-58(40-53)80(10,11)12)86-76(85-74)54-41-59(81(13,14)15)47-60(42-54)82(16,17)18/h20-49H,1-18H3
• InChIKey: OJWYPSUOLWXRFB-UHFFFAOYSA-N
• XLogP: 22.74
• TPSA: 52.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1153.62
LogP ≤ 5	22.74
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 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(3-tert-butylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]phenyl]-3-tert-butylcarbazole?

The IUPAC name of 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(3-tert-butylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]phenyl]-3-tert-butylcarbazole (CID 153432037) is 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(3-tert-butylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]phenyl]-3-tert-butylcarbazole.

What is the SMILES notation for 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(3-tert-butylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]phenyl]-3-tert-butylcarbazole?

The canonical SMILES for 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(3-tert-butylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]phenyl]-3-tert-butylcarbazole is [C-]#[N+]c1cccc(-c2ccc(-n3c4ccccc4c4cc(C(C)(C)C)ccc43)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-n3c4ccccc4c4cc(C(C)(C)C)ccc43)c2)c1.

What is the InChIKey of 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(3-tert-butylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]phenyl]-3-tert-butylcarbazole?

The InChIKey is OJWYPSUOLWXRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H84N6/c1-77(2,3)55-33-37-72-66(48-55)62-27-20-22-29-68(62)87(72)70-35-31-51(50-25-24-26-61(43-50)83-19)44-64(70)65-45-52(32-36-71(65)88-69-30-23-21-28-63(69)67-49-56(78(4,5)6)34-38-73(67)88)74-84-75(53-39-57(79(7,8)9)46-58(40-53)80(10,11)12)86-76(85-74)54-41-59(81(13,14)15)47-60(42-54)82(16,17)18/h20-49H,1-18H3.

What are the key properties of 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(3-tert-butylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]phenyl]-3-tert-butylcarbazole?

9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(3-tert-butylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]phenyl]-3-tert-butylcarbazole has a molecular weight of 1153.62 g/mol, XLogP of 22.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-(3-tert-butylcarbazol-9-yl)-5-(3-isocyanophenyl)phenyl]phenyl]-3-tert-butylcarbazole is sourced from PubChem (CID 153432037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).