3-tert-butyl-9-[4-[2-(5-butyl-3-tert-butylphenyl)-6-(3-iodo-5-methylphenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole

C71H74I2N6 — CID 139438075

About 3-tert-butyl-9-[4-[2-(5-butyl-3-tert-butylphenyl)-6-(3-iodo-5-methylphenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole

3-tert-butyl-9-[4-[2-(5-butyl-3-tert-butylphenyl)-6-(3-iodo-5-methylphenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 139438075) has the molecular formula C71H74I2N6 and a molecular weight of 1265.22 g/mol. Its IUPAC name is 3-tert-butyl-9-[4-[2-(5-butyl-3-tert-butylphenyl)-6-(3-iodo-5-methylphenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 3-tert-butyl-9-[4-[2-(5-butyl-3-tert-butylphenyl)-6-(3-iodo-5-methylphenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 139438075
• Molecular Formula: C71H74I2N6
• Molecular Weight: 1265.22 g/mol
• Exact Mass: 1264.41
• IUPAC Name: 3-tert-butyl-9-[4-[2-(5-butyl-3-tert-butylphenyl)-6-(3-iodo-5-methylphenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: CCCCc1cc(-c2nc(-c3cc(C)cc(I)c3)cc(-c3ccc(-n4c5ccccc5c5cc(C(C)(C)C)ccc54)c(-c4nc(-c5cc(C)cc(C(C)(C)C)c5)nc(-c5cc(I)cc(C(C)(C)C)c5)n4)c3)n2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C71H74I2N6/c1-16-17-20-44-31-48(34-52(32-44)70(10,11)12)64-74-59(41-60(75-64)46-27-43(3)30-54(72)36-46)45-23-25-63(79-61-22-19-18-21-56(61)57-40-50(68(4,5)6)24-26-62(57)79)58(38-45)67-77-65(47-28-42(2)29-51(33-47)69(7,8)9)76-66(78-67)49-35-53(71(13,14)15)39-55(73)37-49/h18-19,21-41H,16-17,20H2,1-15H3
• InChIKey: CMYCMCJCQGWORL-UHFFFAOYSA-N
• XLogP: 20.12
• TPSA: 69.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1265.22
LogP ≤ 5	20.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-9-[4-[2-(5-butyl-3-tert-butylphenyl)-6-(3-iodo-5-methylphenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The IUPAC name of 3-tert-butyl-9-[4-[2-(5-butyl-3-tert-butylphenyl)-6-(3-iodo-5-methylphenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (CID 139438075) is 3-tert-butyl-9-[4-[2-(5-butyl-3-tert-butylphenyl)-6-(3-iodo-5-methylphenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole.

What is the SMILES notation for 3-tert-butyl-9-[4-[2-(5-butyl-3-tert-butylphenyl)-6-(3-iodo-5-methylphenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The canonical SMILES for 3-tert-butyl-9-[4-[2-(5-butyl-3-tert-butylphenyl)-6-(3-iodo-5-methylphenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole is CCCCc1cc(-c2nc(-c3cc(C)cc(I)c3)cc(-c3ccc(-n4c5ccccc5c5cc(C(C)(C)C)ccc54)c(-c4nc(-c5cc(C)cc(C(C)(C)C)c5)nc(-c5cc(I)cc(C(C)(C)C)c5)n4)c3)n2)cc(C(C)(C)C)c1.

What is the InChIKey of 3-tert-butyl-9-[4-[2-(5-butyl-3-tert-butylphenyl)-6-(3-iodo-5-methylphenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The InChIKey is CMYCMCJCQGWORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H74I2N6/c1-16-17-20-44-31-48(34-52(32-44)70(10,11)12)64-74-59(41-60(75-64)46-27-43(3)30-54(72)36-46)45-23-25-63(79-61-22-19-18-21-56(61)57-40-50(68(4,5)6)24-26-62(57)79)58(38-45)67-77-65(47-28-42(2)29-51(33-47)69(7,8)9)76-66(78-67)49-35-53(71(13,14)15)39-55(73)37-49/h18-19,21-41H,16-17,20H2,1-15H3.

What are the key properties of 3-tert-butyl-9-[4-[2-(5-butyl-3-tert-butylphenyl)-6-(3-iodo-5-methylphenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

3-tert-butyl-9-[4-[2-(5-butyl-3-tert-butylphenyl)-6-(3-iodo-5-methylphenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 1265.22 g/mol, XLogP of 20.12, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-9-[4-[2-(5-butyl-3-tert-butylphenyl)-6-(3-iodo-5-methylphenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 139438075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).