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

C58H40N4 — CID 167401851

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

3-carbazol-9-yl-9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]carbazole (PubChem CID 167401851) has the molecular formula C58H40N4 and a molecular weight of 792.99 g/mol. Its IUPAC name is 3-carbazol-9-yl-9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]carbazole.

Molecular Properties

• Compound Name: 3-carbazol-9-yl-9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]carbazole
• PubChem CID: 167401851
• Molecular Formula: C58H40N4
• Molecular Weight: 792.99 g/mol
• Exact Mass: 792.33
• IUPAC Name: 3-carbazol-9-yl-9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]carbazole
• SMILES: C=C/C=C(\C=C)c1cc(-c2ccccc2)nc(-c2cc(-c3ccccc3)c(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c(-c3ccccc3)c2)n1
• InChI: InChI=1S/C58H40N4/c1-3-20-39(4-2)51-38-52(42-25-12-7-13-26-42)60-58(59-51)43-35-48(40-21-8-5-9-22-40)57(49(36-43)41-23-10-6-11-24-41)62-55-32-19-16-29-47(55)50-37-44(33-34-56(50)62)61-53-30-17-14-27-45(53)46-28-15-18-31-54(46)61/h3-38H,1-2H2/b39-20+
• InChIKey: WLMMVVCFCPDNFN-JOXMEQDKSA-N
• XLogP: 15.09
• 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	792.99
LogP ≤ 5	15.09
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 3-carbazol-9-yl-9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]carbazole?

The IUPAC name of 3-carbazol-9-yl-9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]carbazole (CID 167401851) is 3-carbazol-9-yl-9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]carbazole.

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

The canonical SMILES for 3-carbazol-9-yl-9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]carbazole is C=C/C=C(\C=C)c1cc(-c2ccccc2)nc(-c2cc(-c3ccccc3)c(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c(-c3ccccc3)c2)n1.

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

The InChIKey is WLMMVVCFCPDNFN-JOXMEQDKSA-N. The full InChI is InChI=1S/C58H40N4/c1-3-20-39(4-2)51-38-52(42-25-12-7-13-26-42)60-58(59-51)43-35-48(40-21-8-5-9-22-40)57(49(36-43)41-23-10-6-11-24-41)62-55-32-19-16-29-47(55)50-37-44(33-34-56(50)62)61-53-30-17-14-27-45(53)46-28-15-18-31-54(46)61/h3-38H,1-2H2/b39-20+.

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

3-carbazol-9-yl-9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]carbazole has a molecular weight of 792.99 g/mol, XLogP of 15.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbazol-9-yl-9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-2-yl]-2,6-diphenylphenyl]carbazole is sourced from PubChem (CID 167401851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).