7-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(3-pyridin-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]isoquinoline

C50H35N5 — CID 169294598

About 7-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(3-pyridin-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]isoquinoline

7-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(3-pyridin-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]isoquinoline (PubChem CID 169294598) has the molecular formula C50H35N5 and a molecular weight of 705.87 g/mol. Its IUPAC name is 7-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(3-pyridin-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]isoquinoline.

Molecular Properties

• Compound Name: 7-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(3-pyridin-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]isoquinoline
• PubChem CID: 169294598
• Molecular Formula: C50H35N5
• Molecular Weight: 705.87 g/mol
• Exact Mass: 705.29
• IUPAC Name: 7-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(3-pyridin-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]isoquinoline
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cc(-c4cccc(-c5cccnc5)c4)cc(-c4nc(-c5ccccc5)nc(-c5ccc6ccncc6c5)n4)c3)cc21
• InChI: InChI=1S/C50H35N5/c1-50(2)45-16-7-6-15-43(45)44-20-19-36(29-46(44)50)40-26-39(35-13-8-12-34(24-35)38-14-9-22-51-30-38)27-41(28-40)49-54-47(33-10-4-3-5-11-33)53-48(55-49)37-18-17-32-21-23-52-31-42(32)25-37/h3-31H,1-2H3
• InChIKey: JLASMGJDHFYRCX-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.87
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(3-pyridin-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]isoquinoline?

The IUPAC name of 7-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(3-pyridin-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]isoquinoline (CID 169294598) is 7-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(3-pyridin-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]isoquinoline.

What is the SMILES notation for 7-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(3-pyridin-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]isoquinoline?

The canonical SMILES for 7-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(3-pyridin-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]isoquinoline is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4cccc(-c5cccnc5)c4)cc(-c4nc(-c5ccccc5)nc(-c5ccc6ccncc6c5)n4)c3)cc21.

What is the InChIKey of 7-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(3-pyridin-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]isoquinoline?

The InChIKey is JLASMGJDHFYRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N5/c1-50(2)45-16-7-6-15-43(45)44-20-19-36(29-46(44)50)40-26-39(35-13-8-12-34(24-35)38-14-9-22-51-30-38)27-41(28-40)49-54-47(33-10-4-3-5-11-33)53-48(55-49)37-18-17-32-21-23-52-31-42(32)25-37/h3-31H,1-2H3.

What are the key properties of 7-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(3-pyridin-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]isoquinoline?

7-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(3-pyridin-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]isoquinoline has a molecular weight of 705.87 g/mol, XLogP of 12.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3-(9,9-dimethylfluoren-2-yl)-5-(3-pyridin-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]isoquinoline is sourced from PubChem (CID 169294598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).