2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]carbazol-4-yl]phenyl]carbazole

C59H42N4 — CID 121306373

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

2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]carbazol-4-yl]phenyl]carbazole (PubChem CID 121306373) has the molecular formula C59H42N4 and a molecular weight of 807.01 g/mol. Its IUPAC name is 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]carbazol-4-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]carbazol-4-yl]phenyl]carbazole
• PubChem CID: 121306373
• Molecular Formula: C59H42N4
• Molecular Weight: 807.01 g/mol
• Exact Mass: 806.34
• IUPAC Name: 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]carbazol-4-yl]phenyl]carbazole
• SMILES: C=C/C(=C\C=C/C)n1c2ccccc2c2c(-c3cccc(-n4c5ccccc5c5ccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc54)c3)cccc21
• InChI: InChI=1S/C59H42N4/c1-3-5-23-46(4-2)62-55-29-15-13-26-51(55)58-48(27-17-30-56(58)62)45-22-16-24-47(37-45)63-54-28-14-12-25-49(54)50-36-35-44(38-57(50)63)40-31-33-42(34-32-40)53-39-52(41-18-8-6-9-19-41)60-59(61-53)43-20-10-7-11-21-43/h3-39H,2H2,1H3/b5-3-,46-23+
• InChIKey: BWERLABMRKKMBQ-ICWMHAHSSA-N
• XLogP: 15.62
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.01
LogP ≤ 5	15.62
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 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]carbazol-4-yl]phenyl]carbazole?

The IUPAC name of 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]carbazol-4-yl]phenyl]carbazole (CID 121306373) is 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]carbazol-4-yl]phenyl]carbazole.

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

The canonical SMILES for 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]carbazol-4-yl]phenyl]carbazole is C=C/C(=C\C=C/C)n1c2ccccc2c2c(-c3cccc(-n4c5ccccc5c5ccc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc54)c3)cccc21.

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

The InChIKey is BWERLABMRKKMBQ-ICWMHAHSSA-N. The full InChI is InChI=1S/C59H42N4/c1-3-5-23-46(4-2)62-55-29-15-13-26-51(55)58-48(27-17-30-56(58)62)45-22-16-24-47(37-45)63-54-28-14-12-25-49(54)50-36-35-44(38-57(50)63)40-31-33-42(34-32-40)53-39-52(41-18-8-6-9-19-41)60-59(61-53)43-20-10-7-11-21-43/h3-39H,2H2,1H3/b5-3-,46-23+.

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

2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]carbazol-4-yl]phenyl]carbazole has a molecular weight of 807.01 g/mol, XLogP of 15.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-[9-[(3E,5Z)-hepta-1,3,5-trien-3-yl]carbazol-4-yl]phenyl]carbazole is sourced from PubChem (CID 121306373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).