3-(9-cyclohexa-2,4-dien-1-yl-4,4a,4b,8a-tetrahydrocarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole

C52H40N4 — CID 155238326

About 3-(9-cyclohexa-2,4-dien-1-yl-4,4a,4b,8a-tetrahydrocarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole

3-(9-cyclohexa-2,4-dien-1-yl-4,4a,4b,8a-tetrahydrocarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole (PubChem CID 155238326) has the molecular formula C52H40N4 and a molecular weight of 720.92 g/mol. Its IUPAC name is 3-(9-cyclohexa-2,4-dien-1-yl-4,4a,4b,8a-tetrahydrocarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3-(9-cyclohexa-2,4-dien-1-yl-4,4a,4b,8a-tetrahydrocarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
• PubChem CID: 155238326
• Molecular Formula: C52H40N4
• Molecular Weight: 720.92 g/mol
• Exact Mass: 720.33
• IUPAC Name: 3-(9-cyclohexa-2,4-dien-1-yl-4,4a,4b,8a-tetrahydrocarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
• SMILES: C1=CCC(N2C3=CC=C(c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)CC3C3C=CC=CC32)C=C1
• InChI: InChI=1S/C52H40N4/c1-4-15-35(16-5-1)46-34-47(36-17-6-2-7-18-36)54-52(53-46)39-19-14-22-41(31-39)56-49-26-13-11-24-43(49)45-33-38(28-30-51(45)56)37-27-29-50-44(32-37)42-23-10-12-25-48(42)55(50)40-20-8-3-9-21-40/h1-20,22-31,33-34,40,42,44,48H,21,32H2
• InChIKey: QCXNOUSGZFJPOL-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.92
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(9-cyclohexa-2,4-dien-1-yl-4,4a,4b,8a-tetrahydrocarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?

The IUPAC name of 3-(9-cyclohexa-2,4-dien-1-yl-4,4a,4b,8a-tetrahydrocarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole (CID 155238326) is 3-(9-cyclohexa-2,4-dien-1-yl-4,4a,4b,8a-tetrahydrocarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole.

What is the SMILES notation for 3-(9-cyclohexa-2,4-dien-1-yl-4,4a,4b,8a-tetrahydrocarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?

The canonical SMILES for 3-(9-cyclohexa-2,4-dien-1-yl-4,4a,4b,8a-tetrahydrocarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole is C1=CCC(N2C3=CC=C(c4ccc5c(c4)c4ccccc4n5-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)CC3C3C=CC=CC32)C=C1.

What is the InChIKey of 3-(9-cyclohexa-2,4-dien-1-yl-4,4a,4b,8a-tetrahydrocarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?

The InChIKey is QCXNOUSGZFJPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N4/c1-4-15-35(16-5-1)46-34-47(36-17-6-2-7-18-36)54-52(53-46)39-19-14-22-41(31-39)56-49-26-13-11-24-43(49)45-33-38(28-30-51(45)56)37-27-29-50-44(32-37)42-23-10-12-25-48(42)55(50)40-20-8-3-9-21-40/h1-20,22-31,33-34,40,42,44,48H,21,32H2.

What are the key properties of 3-(9-cyclohexa-2,4-dien-1-yl-4,4a,4b,8a-tetrahydrocarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?

3-(9-cyclohexa-2,4-dien-1-yl-4,4a,4b,8a-tetrahydrocarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole has a molecular weight of 720.92 g/mol, XLogP of 12.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9-cyclohexa-2,4-dien-1-yl-4,4a,4b,8a-tetrahydrocarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole is sourced from PubChem (CID 155238326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).