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

C74H68N6 — CID 153432299

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

9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-carbazol-9-yl-4-(3-isocyanophenyl)phenyl]phenyl]carbazole (PubChem CID 153432299) has the molecular formula C74H68N6 and a molecular weight of 1041.40 g/mol. Its IUPAC name is 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-carbazol-9-yl-4-(3-isocyanophenyl)phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-carbazol-9-yl-4-(3-isocyanophenyl)phenyl]phenyl]carbazole
• PubChem CID: 153432299
• Molecular Formula: C74H68N6
• Molecular Weight: 1041.40 g/mol
• Exact Mass: 1040.55
• IUPAC Name: 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-carbazol-9-yl-4-(3-isocyanophenyl)phenyl]phenyl]carbazole
• SMILES: [C-]#[N+]c1cccc(-c2ccc(-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-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2)c1
• InChI: InChI=1S/C74H68N6/c1-71(2,3)51-37-49(38-52(44-51)72(4,5)6)69-76-68(77-70(78-69)50-39-53(73(7,8)9)45-54(40-50)74(10,11)12)48-34-36-66(79-62-29-18-14-25-56(62)57-26-15-19-30-63(57)79)61(42-48)60-35-33-47(46-23-22-24-55(41-46)75-13)43-67(60)80-64-31-20-16-27-58(64)59-28-17-21-32-65(59)80/h14-45H,1-12H3
• InChIKey: FCLPRXFVSHWRQW-UHFFFAOYSA-N
• XLogP: 20.14
• TPSA: 52.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.40
LogP ≤ 5	20.14
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-carbazol-9-yl-4-(3-isocyanophenyl)phenyl]phenyl]carbazole?

The IUPAC name of 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-carbazol-9-yl-4-(3-isocyanophenyl)phenyl]phenyl]carbazole (CID 153432299) is 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-carbazol-9-yl-4-(3-isocyanophenyl)phenyl]phenyl]carbazole.

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

The canonical SMILES for 9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-carbazol-9-yl-4-(3-isocyanophenyl)phenyl]phenyl]carbazole is [C-]#[N+]c1cccc(-c2ccc(-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-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)c2)c1.

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

The InChIKey is FCLPRXFVSHWRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H68N6/c1-71(2,3)51-37-49(38-52(44-51)72(4,5)6)69-76-68(77-70(78-69)50-39-53(73(7,8)9)45-54(40-50)74(10,11)12)48-34-36-66(79-62-29-18-14-25-56(62)57-26-15-19-30-63(57)79)61(42-48)60-35-33-47(46-23-22-24-55(41-46)75-13)43-67(60)80-64-31-20-16-27-58(64)59-28-17-21-32-65(59)80/h14-45H,1-12H3.

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

9-[4-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-[2-carbazol-9-yl-4-(3-isocyanophenyl)phenyl]phenyl]carbazole has a molecular weight of 1041.40 g/mol, XLogP of 20.14, 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-carbazol-9-yl-4-(3-isocyanophenyl)phenyl]phenyl]carbazole is sourced from PubChem (CID 153432299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).