9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[4-(3-isocyanocarbazol-9-yl)-3-pyridinyl]phenyl]-3-methylcarbazole

C68H65N7 — CID 161040267

About 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[4-(3-isocyanocarbazol-9-yl)-3-pyridinyl]phenyl]-3-methylcarbazole

9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[4-(3-isocyanocarbazol-9-yl)-3-pyridinyl]phenyl]-3-methylcarbazole (PubChem CID 161040267) has the molecular formula C68H65N7 and a molecular weight of 980.32 g/mol. Its IUPAC name is 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[4-(3-isocyanocarbazol-9-yl)-3-pyridinyl]phenyl]-3-methylcarbazole.

Molecular Properties

• Compound Name: 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[4-(3-isocyanocarbazol-9-yl)-3-pyridinyl]phenyl]-3-methylcarbazole
• PubChem CID: 161040267
• Molecular Formula: C68H65N7
• Molecular Weight: 980.32 g/mol
• Exact Mass: 979.53
• IUPAC Name: 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[4-(3-isocyanocarbazol-9-yl)-3-pyridinyl]phenyl]-3-methylcarbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccncc1-c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)ccc1-n1c2ccccc2c2cc(C)ccc21
• InChI: InChI=1S/C68H65N7/c1-41-23-26-58-52(31-41)50-19-15-17-21-56(50)74(58)59-27-24-42(36-53(59)55-40-70-30-29-61(55)75-57-22-18-16-20-51(57)54-39-49(69-14)25-28-60(54)75)62-71-63(43-32-45(65(2,3)4)37-46(33-43)66(5,6)7)73-64(72-62)44-34-47(67(8,9)10)38-48(35-44)68(11,12)13/h15-40H,1-13H3
• InChIKey: HTOGCZHOFZHMPQ-UHFFFAOYSA-N
• XLogP: 18.18
• TPSA: 65.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	980.32
LogP ≤ 5	18.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[4-(3-isocyanocarbazol-9-yl)-3-pyridinyl]phenyl]-3-methylcarbazole?

The IUPAC name of 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[4-(3-isocyanocarbazol-9-yl)-3-pyridinyl]phenyl]-3-methylcarbazole (CID 161040267) is 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[4-(3-isocyanocarbazol-9-yl)-3-pyridinyl]phenyl]-3-methylcarbazole.

What is the SMILES notation for 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[4-(3-isocyanocarbazol-9-yl)-3-pyridinyl]phenyl]-3-methylcarbazole?

The canonical SMILES for 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[4-(3-isocyanocarbazol-9-yl)-3-pyridinyl]phenyl]-3-methylcarbazole is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccncc1-c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)n2)ccc1-n1c2ccccc2c2cc(C)ccc21.

What is the InChIKey of 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[4-(3-isocyanocarbazol-9-yl)-3-pyridinyl]phenyl]-3-methylcarbazole?

The InChIKey is HTOGCZHOFZHMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H65N7/c1-41-23-26-58-52(31-41)50-19-15-17-21-56(50)74(58)59-27-24-42(36-53(59)55-40-70-30-29-61(55)75-57-22-18-16-20-51(57)54-39-49(69-14)25-28-60(54)75)62-71-63(43-32-45(65(2,3)4)37-46(33-43)66(5,6)7)73-64(72-62)44-34-47(67(8,9)10)38-48(35-44)68(11,12)13/h15-40H,1-13H3.

What are the key properties of 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[4-(3-isocyanocarbazol-9-yl)-3-pyridinyl]phenyl]-3-methylcarbazole?

9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[4-(3-isocyanocarbazol-9-yl)-3-pyridinyl]phenyl]-3-methylcarbazole has a molecular weight of 980.32 g/mol, XLogP of 18.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-[4-(3-isocyanocarbazol-9-yl)-3-pyridinyl]phenyl]-3-methylcarbazole is sourced from PubChem (CID 161040267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).