12-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-11-phenylindolo[2,3-a]carbazole

C58H44N4 — CID 168748179

About 12-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-11-phenylindolo[2,3-a]carbazole

12-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-11-phenylindolo[2,3-a]carbazole (PubChem CID 168748179) has the molecular formula C58H44N4 and a molecular weight of 797.02 g/mol. Its IUPAC name is 12-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-11-phenylindolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-11-phenylindolo[2,3-a]carbazole
• PubChem CID: 168748179
• Molecular Formula: C58H44N4
• Molecular Weight: 797.02 g/mol
• Exact Mass: 796.36
• IUPAC Name: 12-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-11-phenylindolo[2,3-a]carbazole
• SMILES: C=C/C=C(\C=C)c1cc(-c2cc(C(/C=C\C)=C/C)nc(-c3ccccc3)n2)cc(-c2ccccc2)c1-n1c2ccccc2c2ccc3c4ccccc4n(-c4ccccc4)c3c21
• InChI: InChI=1S/C58H44N4/c1-5-22-39(7-3)49-36-43(52-38-51(40(8-4)23-6-2)59-58(60-52)42-26-14-10-15-27-42)37-50(41-24-12-9-13-25-41)55(49)62-54-33-21-19-31-46(54)48-35-34-47-45-30-18-20-32-53(45)61(56(47)57(48)62)44-28-16-11-17-29-44/h5-38H,1,3H2,2,4H3/b23-6-,39-22+,40-8+
• InChIKey: KRTRYEOOKBSXTB-DJSJKDQZSA-N
• XLogP: 15.41
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.02
LogP ≤ 5	15.41
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 12-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-11-phenylindolo[2,3-a]carbazole?

The IUPAC name of 12-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-11-phenylindolo[2,3-a]carbazole (CID 168748179) is 12-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-11-phenylindolo[2,3-a]carbazole.

What is the SMILES notation for 12-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-11-phenylindolo[2,3-a]carbazole?

The canonical SMILES for 12-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-11-phenylindolo[2,3-a]carbazole is C=C/C=C(\C=C)c1cc(-c2cc(C(/C=C\C)=C/C)nc(-c3ccccc3)n2)cc(-c2ccccc2)c1-n1c2ccccc2c2ccc3c4ccccc4n(-c4ccccc4)c3c21.

What is the InChIKey of 12-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-11-phenylindolo[2,3-a]carbazole?

The InChIKey is KRTRYEOOKBSXTB-DJSJKDQZSA-N. The full InChI is InChI=1S/C58H44N4/c1-5-22-39(7-3)49-36-43(52-38-51(40(8-4)23-6-2)59-58(60-52)42-26-14-10-15-27-42)37-50(41-24-12-9-13-25-41)55(49)62-54-33-21-19-31-46(54)48-35-34-47-45-30-18-20-32-53(45)61(56(47)57(48)62)44-28-16-11-17-29-44/h5-38H,1,3H2,2,4H3/b23-6-,39-22+,40-8+.

What are the key properties of 12-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-11-phenylindolo[2,3-a]carbazole?

12-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-11-phenylindolo[2,3-a]carbazole has a molecular weight of 797.02 g/mol, XLogP of 15.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-phenylpyrimidin-4-yl]-2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylphenyl]-11-phenylindolo[2,3-a]carbazole is sourced from PubChem (CID 168748179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).