3-[9-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole

C47H34N4 — CID 146321991

About 3-[9-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole

3-[9-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 146321991) has the molecular formula C47H34N4 and a molecular weight of 654.82 g/mol. Its IUPAC name is 3-[9-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[9-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
• PubChem CID: 146321991
• Molecular Formula: C47H34N4
• Molecular Weight: 654.82 g/mol
• Exact Mass: 654.28
• IUPAC Name: 3-[9-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
• SMILES: C=C/C=C\C=C(/C)c1ccc(-c2ccnc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)n2)cc1
• InChI: InChI=1S/C47H34N4/c1-3-4-6-13-32(2)33-20-22-34(23-21-33)42-28-29-48-47(49-42)51-44-19-12-10-17-39(44)41-31-36(25-27-46(41)51)35-24-26-45-40(30-35)38-16-9-11-18-43(38)50(45)37-14-7-5-8-15-37/h3-31H,1H2,2H3/b6-4-,32-13+
• InChIKey: RENYKXAPSNDWTF-CRMIMNDOSA-N
• XLogP: 12.15
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.82
LogP ≤ 5	12.15
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-[9-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?

The IUPAC name of 3-[9-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole (CID 146321991) is 3-[9-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole.

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

The canonical SMILES for 3-[9-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole is C=C/C=C\C=C(/C)c1ccc(-c2ccnc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)n2)cc1.

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

The InChIKey is RENYKXAPSNDWTF-CRMIMNDOSA-N. The full InChI is InChI=1S/C47H34N4/c1-3-4-6-13-32(2)33-20-22-34(23-21-33)42-28-29-48-47(49-42)51-44-19-12-10-17-39(44)41-31-36(25-27-46(41)51)35-24-26-45-40(30-35)38-16-9-11-18-43(38)50(45)37-14-7-5-8-15-37/h3-31H,1H2,2H3/b6-4-,32-13+.

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

3-[9-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 654.82 g/mol, XLogP of 12.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 146321991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).