5-cyclohex-3-en-1-yl-6-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylpyrazolo[5,1-a]isoquinoline

C56H39N5O — CID 155029600

About 5-cyclohex-3-en-1-yl-6-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylpyrazolo[5,1-a]isoquinoline

5-cyclohex-3-en-1-yl-6-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylpyrazolo[5,1-a]isoquinoline (PubChem CID 155029600) has the molecular formula C56H39N5O and a molecular weight of 797.96 g/mol. Its IUPAC name is 5-cyclohex-3-en-1-yl-6-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

• Compound Name: 5-cyclohex-3-en-1-yl-6-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylpyrazolo[5,1-a]isoquinoline
• PubChem CID: 155029600
• Molecular Formula: C56H39N5O
• Molecular Weight: 797.96 g/mol
• Exact Mass: 797.32
• IUPAC Name: 5-cyclohex-3-en-1-yl-6-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylpyrazolo[5,1-a]isoquinoline
• SMILES: C1=CCC(c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6cccc7c6oc6ccccc67)c5)n4)cc3)c3ccccc3c3c(-c4ccccc4)cnn23)CC1
• InChI: InChI=1S/C56H39N5O/c1-4-16-36(17-5-1)48-35-57-61-51(38-18-6-2-7-19-38)50(45-25-10-11-26-46(45)52(48)61)37-30-32-40(33-31-37)55-58-54(39-20-8-3-9-21-39)59-56(60-55)42-23-14-22-41(34-42)43-27-15-28-47-44-24-12-13-29-49(44)62-53(43)47/h1-6,8-17,20-35,38H,7,18-19H2
• InChIKey: GCXFYOOAVYAIOM-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 69.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.96
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclohex-3-en-1-yl-6-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylpyrazolo[5,1-a]isoquinoline?

The IUPAC name of 5-cyclohex-3-en-1-yl-6-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylpyrazolo[5,1-a]isoquinoline (CID 155029600) is 5-cyclohex-3-en-1-yl-6-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylpyrazolo[5,1-a]isoquinoline.

What is the SMILES notation for 5-cyclohex-3-en-1-yl-6-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylpyrazolo[5,1-a]isoquinoline?

The canonical SMILES for 5-cyclohex-3-en-1-yl-6-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylpyrazolo[5,1-a]isoquinoline is C1=CCC(c2c(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6cccc7c6oc6ccccc67)c5)n4)cc3)c3ccccc3c3c(-c4ccccc4)cnn23)CC1.

What is the InChIKey of 5-cyclohex-3-en-1-yl-6-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylpyrazolo[5,1-a]isoquinoline?

The InChIKey is GCXFYOOAVYAIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N5O/c1-4-16-36(17-5-1)48-35-57-61-51(38-18-6-2-7-19-38)50(45-25-10-11-26-46(45)52(48)61)37-30-32-40(33-31-37)55-58-54(39-20-8-3-9-21-39)59-56(60-55)42-23-14-22-41(34-42)43-27-15-28-47-44-24-12-13-29-49(44)62-53(43)47/h1-6,8-17,20-35,38H,7,18-19H2.

What are the key properties of 5-cyclohex-3-en-1-yl-6-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylpyrazolo[5,1-a]isoquinoline?

5-cyclohex-3-en-1-yl-6-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 797.96 g/mol, XLogP of 14.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclohex-3-en-1-yl-6-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-phenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 155029600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).