3-[9-[3-[2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-1,2-dihydropyridin-6-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole

C52H38N4 — CID 144956980

About 3-[9-[3-[2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-1,2-dihydropyridin-6-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole

3-[9-[3-[2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-1,2-dihydropyridin-6-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 144956980) has the molecular formula C52H38N4 and a molecular weight of 718.90 g/mol. Its IUPAC name is 3-[9-[3-[2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-1,2-dihydropyridin-6-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[9-[3-[2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-1,2-dihydropyridin-6-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
• PubChem CID: 144956980
• Molecular Formula: C52H38N4
• Molecular Weight: 718.90 g/mol
• Exact Mass: 718.31
• IUPAC Name: 3-[9-[3-[2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-1,2-dihydropyridin-6-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
• SMILES: C1=CC(c2ccc(C3=CCCC=C3)nc2)NC(c2cccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c2)=C1
• InChI: InChI=1S/C52H38N4/c1-3-13-35(14-4-1)46-28-25-39(34-53-46)48-22-12-21-47(54-48)38-15-11-18-41(31-38)56-50-24-10-8-20-43(50)45-33-37(27-30-52(45)56)36-26-29-51-44(32-36)42-19-7-9-23-49(42)55(51)40-16-5-2-6-17-40/h2-3,5-34,48,54H,1,4H2
• InChIKey: CUGOHHUKCKHFJH-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 34.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.90
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-[2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-1,2-dihydropyridin-6-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?

The IUPAC name of 3-[9-[3-[2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-1,2-dihydropyridin-6-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole (CID 144956980) is 3-[9-[3-[2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-1,2-dihydropyridin-6-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[9-[3-[2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-1,2-dihydropyridin-6-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[9-[3-[2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-1,2-dihydropyridin-6-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole is C1=CC(c2ccc(C3=CCCC=C3)nc2)NC(c2cccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c2)=C1.

What is the InChIKey of 3-[9-[3-[2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-1,2-dihydropyridin-6-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?

The InChIKey is CUGOHHUKCKHFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N4/c1-3-13-35(14-4-1)46-28-25-39(34-53-46)48-22-12-21-47(54-48)38-15-11-18-41(31-38)56-50-24-10-8-20-43(50)45-33-37(27-30-52(45)56)36-26-29-51-44(32-36)42-19-7-9-23-49(42)55(51)40-16-5-2-6-17-40/h2-3,5-34,48,54H,1,4H2.

What are the key properties of 3-[9-[3-[2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-1,2-dihydropyridin-6-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?

3-[9-[3-[2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-1,2-dihydropyridin-6-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 718.90 g/mol, XLogP of 12.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[3-[2-(6-cyclohexa-1,5-dien-1-yl-3-pyridinyl)-1,2-dihydropyridin-6-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 144956980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).