9-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole

C56H39N5 — CID 145186418

About 9-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole

9-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole (PubChem CID 145186418) has the molecular formula C56H39N5 and a molecular weight of 781.96 g/mol. Its IUPAC name is 9-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
• PubChem CID: 145186418
• Molecular Formula: C56H39N5
• Molecular Weight: 781.96 g/mol
• Exact Mass: 781.32
• IUPAC Name: 9-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
• SMILES: C=C/C=C(\C=C)c1nc(-c2ccccc2)cc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)n1
• InChI: InChI=1S/C56H39N5/c1-3-18-38(4-2)55-57-49(40-19-8-5-9-20-40)36-51(59-55)44-33-43(39-29-31-46(32-30-39)61-53-27-16-14-25-47(53)48-26-15-17-28-54(48)61)34-45(35-44)52-37-50(41-21-10-6-11-22-41)58-56(60-52)42-23-12-7-13-24-42/h3-37H,1-2H2/b38-18+
• InChIKey: BJSWKWDCWZCIPJ-CDLBOOTPSA-N
• XLogP: 14.12
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.96
LogP ≤ 5	14.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole?

The IUPAC name of 9-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole (CID 145186418) is 9-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole.

What is the SMILES notation for 9-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole?

The canonical SMILES for 9-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole is C=C/C=C(\C=C)c1nc(-c2ccccc2)cc(-c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2)n1.

What is the InChIKey of 9-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole?

The InChIKey is BJSWKWDCWZCIPJ-CDLBOOTPSA-N. The full InChI is InChI=1S/C56H39N5/c1-3-18-38(4-2)55-57-49(40-19-8-5-9-20-40)36-51(59-55)44-33-43(39-29-31-46(32-30-39)61-53-27-16-14-25-47(53)48-26-15-17-28-54(48)61)34-45(35-44)52-37-50(41-21-10-6-11-22-41)58-56(60-52)42-23-12-7-13-24-42/h3-37H,1-2H2/b38-18+.

What are the key properties of 9-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole?

9-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole has a molecular weight of 781.96 g/mol, XLogP of 14.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole is sourced from PubChem (CID 145186418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).