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

C74H78I4N6 — CID 139438073

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

9-[4-[2,6-bis(3-butyl-5-iodophenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butyl-6-(1-iodobutyl)carbazole (PubChem CID 139438073) has the molecular formula C74H78I4N6 and a molecular weight of 1559.10 g/mol. Its IUPAC name is 9-[4-[2,6-bis(3-butyl-5-iodophenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butyl-6-(1-iodobutyl)carbazole.

Molecular Properties

• Compound Name: 9-[4-[2,6-bis(3-butyl-5-iodophenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butyl-6-(1-iodobutyl)carbazole
• PubChem CID: 139438073
• Molecular Formula: C74H78I4N6
• Molecular Weight: 1559.10 g/mol
• Exact Mass: 1558.25
• IUPAC Name: 9-[4-[2,6-bis(3-butyl-5-iodophenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butyl-6-(1-iodobutyl)carbazole
• SMILES: CCCCc1cc(I)cc(-c2cc(-c3ccc(-n4c5ccc(C(I)CCC)cc5c5cc(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)nc(-c3cc(I)cc(CCCC)c3)n2)c1
• InChI: InChI=1S/C74H78I4N6/c1-14-17-20-45-30-49(36-56(75)32-45)64-43-63(79-68(80-64)51-31-46(21-18-15-2)33-57(76)37-51)48-23-26-67(84-65-25-22-47(62(78)19-16-3)39-59(65)60-42-53(72(5,6)7)24-27-66(60)84)61(40-48)71-82-69(50-28-44(4)29-54(34-50)73(8,9)10)81-70(83-71)52-35-55(74(11,12)13)41-58(77)38-52/h22-43,62H,14-21H2,1-13H3
• InChIKey: DUCJGXCSKGXCRN-UHFFFAOYSA-N
• XLogP: 22.74
• TPSA: 69.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1559.10
LogP ≤ 5	22.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[4-[2,6-bis(3-butyl-5-iodophenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butyl-6-(1-iodobutyl)carbazole (CID 139438073) is 9-[4-[2,6-bis(3-butyl-5-iodophenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butyl-6-(1-iodobutyl)carbazole.

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

The canonical SMILES for 9-[4-[2,6-bis(3-butyl-5-iodophenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butyl-6-(1-iodobutyl)carbazole is CCCCc1cc(I)cc(-c2cc(-c3ccc(-n4c5ccc(C(I)CCC)cc5c5cc(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)nc(-c3cc(I)cc(CCCC)c3)n2)c1.

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

The InChIKey is DUCJGXCSKGXCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H78I4N6/c1-14-17-20-45-30-49(36-56(75)32-45)64-43-63(79-68(80-64)51-31-46(21-18-15-2)33-57(76)37-51)48-23-26-67(84-65-25-22-47(62(78)19-16-3)39-59(65)60-42-53(72(5,6)7)24-27-66(60)84)61(40-48)71-82-69(50-28-44(4)29-54(34-50)73(8,9)10)81-70(83-71)52-35-55(74(11,12)13)41-58(77)38-52/h22-43,62H,14-21H2,1-13H3.

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

9-[4-[2,6-bis(3-butyl-5-iodophenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butyl-6-(1-iodobutyl)carbazole has a molecular weight of 1559.10 g/mol, XLogP of 22.74, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2,6-bis(3-butyl-5-iodophenyl)pyrimidin-4-yl]-2-[4-(3-tert-butyl-5-iodophenyl)-6-(3-tert-butyl-5-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-tert-butyl-6-(1-iodobutyl)carbazole is sourced from PubChem (CID 139438073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).