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

C59H40N4 — CID 155205569

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

2-[9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]-9-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]carbazole (PubChem CID 155205569) has the molecular formula C59H40N4 and a molecular weight of 805.00 g/mol. Its IUPAC name is 2-[9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]-9-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]carbazole.

Molecular Properties

• Compound Name: 2-[9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]-9-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]carbazole
• PubChem CID: 155205569
• Molecular Formula: C59H40N4
• Molecular Weight: 805.00 g/mol
• Exact Mass: 804.33
• IUPAC Name: 2-[9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]-9-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]carbazole
• SMILES: C#C/C(=C\C=C/C)n1c2ccccc2c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3)cc21
• InChI: InChI=1S/C59H40N4/c1-3-5-23-47(4-2)62-55-26-14-12-24-49(55)51-34-30-45(38-58(51)62)44-31-35-57-52(37-44)50-25-13-15-27-56(50)63(57)48-32-28-40(29-33-48)43-21-16-22-46(36-43)54-39-53(41-17-8-6-9-18-41)60-59(61-54)42-19-10-7-11-20-42/h2-3,5-39H,1H3/b5-3-,47-23+
• InChIKey: LGRFIENTYSXBSX-FPVBXDKNSA-N
• XLogP: 15.07
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.00
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]-9-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]carbazole (CID 155205569) is 2-[9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]-9-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]carbazole.

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

The canonical SMILES for 2-[9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]-9-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]carbazole is C#C/C(=C\C=C/C)n1c2ccccc2c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3)cc21.

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

The InChIKey is LGRFIENTYSXBSX-FPVBXDKNSA-N. The full InChI is InChI=1S/C59H40N4/c1-3-5-23-47(4-2)62-55-26-14-12-24-49(55)51-34-30-45(38-58(51)62)44-31-35-57-52(37-44)50-25-13-15-27-56(50)63(57)48-32-28-40(29-33-48)43-21-16-22-46(36-43)54-39-53(41-17-8-6-9-18-41)60-59(61-54)42-19-10-7-11-20-42/h2-3,5-39H,1H3/b5-3-,47-23+.

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

2-[9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]-9-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]carbazole has a molecular weight of 805.00 g/mol, XLogP of 15.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]-9-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]carbazole is sourced from PubChem (CID 155205569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).