5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenylphenyl]-12-phenylindolo[3,2-c]carbazole

C58H42N4 — CID 168747936

About 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenylphenyl]-12-phenylindolo[3,2-c]carbazole

5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenylphenyl]-12-phenylindolo[3,2-c]carbazole (PubChem CID 168747936) has the molecular formula C58H42N4 and a molecular weight of 795.00 g/mol. Its IUPAC name is 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenylphenyl]-12-phenylindolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenylphenyl]-12-phenylindolo[3,2-c]carbazole
• PubChem CID: 168747936
• Molecular Formula: C58H42N4
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.34
• IUPAC Name: 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenylphenyl]-12-phenylindolo[3,2-c]carbazole
• SMILES: C/C=C\C=C/Cc1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-c2ccccc2)c1-n1c2ccccc2c2c1ccc1c3ccccc3n(-c3ccccc3)c12
• InChI: InChI=1S/C58H42N4/c1-2-3-4-9-28-43-37-44(58-59-50(41-24-12-6-13-25-41)39-51(60-58)42-26-14-7-15-27-42)38-49(40-22-10-5-11-23-40)56(43)62-53-34-21-19-32-48(53)55-54(62)36-35-47-46-31-18-20-33-52(46)61(57(47)55)45-29-16-8-17-30-45/h2-27,29-39H,28H2,1H3/b3-2-,9-4-
• InChIKey: CATHDTGIGHXLJY-UARZHTBLSA-N
• XLogP: 15.01
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.00
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenylphenyl]-12-phenylindolo[3,2-c]carbazole?

The IUPAC name of 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenylphenyl]-12-phenylindolo[3,2-c]carbazole (CID 168747936) is 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenylphenyl]-12-phenylindolo[3,2-c]carbazole.

What is the SMILES notation for 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenylphenyl]-12-phenylindolo[3,2-c]carbazole?

The canonical SMILES for 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenylphenyl]-12-phenylindolo[3,2-c]carbazole is C/C=C\C=C/Cc1cc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(-c2ccccc2)c1-n1c2ccccc2c2c1ccc1c3ccccc3n(-c3ccccc3)c12.

What is the InChIKey of 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenylphenyl]-12-phenylindolo[3,2-c]carbazole?

The InChIKey is CATHDTGIGHXLJY-UARZHTBLSA-N. The full InChI is InChI=1S/C58H42N4/c1-2-3-4-9-28-43-37-44(58-59-50(41-24-12-6-13-25-41)39-51(60-58)42-26-14-7-15-27-42)38-49(40-22-10-5-11-23-40)56(43)62-53-34-21-19-32-48(53)55-54(62)36-35-47-46-31-18-20-33-52(46)61(57(47)55)45-29-16-8-17-30-45/h2-27,29-39H,28H2,1H3/b3-2-,9-4-.

What are the key properties of 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenylphenyl]-12-phenylindolo[3,2-c]carbazole?

5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenylphenyl]-12-phenylindolo[3,2-c]carbazole has a molecular weight of 795.00 g/mol, XLogP of 15.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4,6-diphenylpyrimidin-2-yl)-2-[(2Z,4Z)-hexa-2,4-dienyl]-6-phenylphenyl]-12-phenylindolo[3,2-c]carbazole is sourced from PubChem (CID 168747936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).