5-[2-[4-(3-butyl-5-iodophenyl)-6-(3,5-dibutylphenyl)-1,3,5-triazin-2-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole

C73H62IN7 — CID 137428247

About 5-[2-[4-(3-butyl-5-iodophenyl)-6-(3,5-dibutylphenyl)-1,3,5-triazin-2-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole

5-[2-[4-(3-butyl-5-iodophenyl)-6-(3,5-dibutylphenyl)-1,3,5-triazin-2-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole (PubChem CID 137428247) has the molecular formula C73H62IN7 and a molecular weight of 1164.25 g/mol. Its IUPAC name is 5-[2-[4-(3-butyl-5-iodophenyl)-6-(3,5-dibutylphenyl)-1,3,5-triazin-2-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 5-[2-[4-(3-butyl-5-iodophenyl)-6-(3,5-dibutylphenyl)-1,3,5-triazin-2-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
• PubChem CID: 137428247
• Molecular Formula: C73H62IN7
• Molecular Weight: 1164.25 g/mol
• Exact Mass: 1163.41
• IUPAC Name: 5-[2-[4-(3-butyl-5-iodophenyl)-6-(3,5-dibutylphenyl)-1,3,5-triazin-2-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
• SMILES: CCCCc1cc(I)cc(-c2nc(-c3cc(CCCC)cc(CCCC)c3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)n2)c1
• InChI: InChI=1S/C73H62IN7/c1-4-7-23-48-38-49(24-8-5-2)40-54(39-48)71-77-72(55-41-50(25-9-6-3)42-56(74)43-55)79-73(78-71)62-44-53(70-75-63(51-26-13-10-14-27-51)46-64(76-70)52-28-15-11-16-29-52)36-37-67(62)81-66-35-22-20-33-59(66)61-45-60-58-32-19-21-34-65(58)80(68(60)47-69(61)81)57-30-17-12-18-31-57/h10-22,26-47H,4-9,23-25H2,1-3H3
• InChIKey: BTQORZHJWNZWDP-UHFFFAOYSA-N
• XLogP: 19.49
• TPSA: 74.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1164.25
LogP ≤ 5	19.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(3-butyl-5-iodophenyl)-6-(3,5-dibutylphenyl)-1,3,5-triazin-2-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole?

The IUPAC name of 5-[2-[4-(3-butyl-5-iodophenyl)-6-(3,5-dibutylphenyl)-1,3,5-triazin-2-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole (CID 137428247) is 5-[2-[4-(3-butyl-5-iodophenyl)-6-(3,5-dibutylphenyl)-1,3,5-triazin-2-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole.

What is the SMILES notation for 5-[2-[4-(3-butyl-5-iodophenyl)-6-(3,5-dibutylphenyl)-1,3,5-triazin-2-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole?

The canonical SMILES for 5-[2-[4-(3-butyl-5-iodophenyl)-6-(3,5-dibutylphenyl)-1,3,5-triazin-2-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole is CCCCc1cc(I)cc(-c2nc(-c3cc(CCCC)cc(CCCC)c3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)n2)c1.

What is the InChIKey of 5-[2-[4-(3-butyl-5-iodophenyl)-6-(3,5-dibutylphenyl)-1,3,5-triazin-2-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole?

The InChIKey is BTQORZHJWNZWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H62IN7/c1-4-7-23-48-38-49(24-8-5-2)40-54(39-48)71-77-72(55-41-50(25-9-6-3)42-56(74)43-55)79-73(78-71)62-44-53(70-75-63(51-26-13-10-14-27-51)46-64(76-70)52-28-15-11-16-29-52)36-37-67(62)81-66-35-22-20-33-59(66)61-45-60-58-32-19-21-34-65(58)80(68(60)47-69(61)81)57-30-17-12-18-31-57/h10-22,26-47H,4-9,23-25H2,1-3H3.

What are the key properties of 5-[2-[4-(3-butyl-5-iodophenyl)-6-(3,5-dibutylphenyl)-1,3,5-triazin-2-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole?

5-[2-[4-(3-butyl-5-iodophenyl)-6-(3,5-dibutylphenyl)-1,3,5-triazin-2-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole has a molecular weight of 1164.25 g/mol, XLogP of 19.49, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-(3-butyl-5-iodophenyl)-6-(3,5-dibutylphenyl)-1,3,5-triazin-2-yl]-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole is sourced from PubChem (CID 137428247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).