2-cyclohex-3-en-1-yl-6-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-c]carbazole

C47H36N4O — CID 134390345

About 2-cyclohex-3-en-1-yl-6-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-c]carbazole

2-cyclohex-3-en-1-yl-6-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-c]carbazole (PubChem CID 134390345) has the molecular formula C47H36N4O and a molecular weight of 672.83 g/mol. Its IUPAC name is 2-cyclohex-3-en-1-yl-6-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-c]carbazole.

Molecular Properties

• Compound Name: 2-cyclohex-3-en-1-yl-6-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-c]carbazole
• PubChem CID: 134390345
• Molecular Formula: C47H36N4O
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.29
• IUPAC Name: 2-cyclohex-3-en-1-yl-6-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-c]carbazole
• SMILES: C1=CCC(C2Nc3ccc4c(c3O2)c2ccccc2n4-c2cccc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccccc5)cc4)n3)c2)CC1
• InChI: InChI=1S/C47H36N4O/c1-4-13-31(14-5-1)32-23-25-34(26-24-32)41-30-40(33-15-6-2-7-16-33)48-46(49-41)36-19-12-20-37(29-36)51-42-22-11-10-21-38(42)44-43(51)28-27-39-45(44)52-47(50-39)35-17-8-3-9-18-35/h1-8,10-16,19-30,35,47,50H,9,17-18H2
• InChIKey: IFJMKYWRCRIMNA-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 51.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-3-en-1-yl-6-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-c]carbazole?

The IUPAC name of 2-cyclohex-3-en-1-yl-6-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-c]carbazole (CID 134390345) is 2-cyclohex-3-en-1-yl-6-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-c]carbazole.

What is the SMILES notation for 2-cyclohex-3-en-1-yl-6-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-c]carbazole?

The canonical SMILES for 2-cyclohex-3-en-1-yl-6-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-c]carbazole is C1=CCC(C2Nc3ccc4c(c3O2)c2ccccc2n4-c2cccc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccccc5)cc4)n3)c2)CC1.

What is the InChIKey of 2-cyclohex-3-en-1-yl-6-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-c]carbazole?

The InChIKey is IFJMKYWRCRIMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N4O/c1-4-13-31(14-5-1)32-23-25-34(26-24-32)41-30-40(33-15-6-2-7-16-33)48-46(49-41)36-19-12-20-37(29-36)51-42-22-11-10-21-38(42)44-43(51)28-27-39-45(44)52-47(50-39)35-17-8-3-9-18-35/h1-8,10-16,19-30,35,47,50H,9,17-18H2.

What are the key properties of 2-cyclohex-3-en-1-yl-6-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-c]carbazole?

2-cyclohex-3-en-1-yl-6-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-c]carbazole has a molecular weight of 672.83 g/mol, XLogP of 11.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohex-3-en-1-yl-6-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-2,3-dihydro-[1,3]oxazolo[4,5-c]carbazole is sourced from PubChem (CID 134390345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).