tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]methyl] phosphate

C60H45F3N9O4P — CID 90094866

About tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]methyl] phosphate

tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]methyl] phosphate (PubChem CID 90094866) has the molecular formula C60H45F3N9O4P and a molecular weight of 1044.05 g/mol. Its IUPAC name is tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]methyl] phosphate.

Molecular Properties

• Compound Name: tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]methyl] phosphate
• PubChem CID: 90094866
• Molecular Formula: C60H45F3N9O4P
• Molecular Weight: 1044.05 g/mol
• Exact Mass: 1043.33
• IUPAC Name: tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]methyl] phosphate
• SMILES: Cc1cc(-c2ncccc2-c2ccc3nn(COP(=O)(OCn4cc5cc(-c6cccnc6-c6ccc(F)c(C)c6)ccc5n4)OCn4cc5cc(-c6cccnc6-c6ccc(F)c(C)c6)ccc5n4)cc3c2)ccc1F
• InChI: InChI=1S/C60H45F3N9O4P/c1-37-25-43(10-16-52(37)61)58-49(7-4-22-64-58)40-13-19-55-46(28-40)31-70(67-55)34-74-77(73,75-35-71-32-47-29-41(14-20-56(47)68-71)50-8-5-23-65-59(50)44-11-17-53(62)38(2)26-44)76-36-72-33-48-30-42(15-21-57(48)69-72)51-9-6-24-66-60(51)45-12-18-54(63)39(3)27-45/h4-33H,34-36H2,1-3H3
• InChIKey: VNLOPAQCXICRHF-UHFFFAOYSA-N
• XLogP: 14.70
• TPSA: 136.89 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.05
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]methyl] phosphate?

The IUPAC name of tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]methyl] phosphate (CID 90094866) is tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]methyl] phosphate.

What is the SMILES notation for tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]methyl] phosphate?

The canonical SMILES for tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]methyl] phosphate is Cc1cc(-c2ncccc2-c2ccc3nn(COP(=O)(OCn4cc5cc(-c6cccnc6-c6ccc(F)c(C)c6)ccc5n4)OCn4cc5cc(-c6cccnc6-c6ccc(F)c(C)c6)ccc5n4)cc3c2)ccc1F.

What is the InChIKey of tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]methyl] phosphate?

The InChIKey is VNLOPAQCXICRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45F3N9O4P/c1-37-25-43(10-16-52(37)61)58-49(7-4-22-64-58)40-13-19-55-46(28-40)31-70(67-55)34-74-77(73,75-35-71-32-47-29-41(14-20-56(47)68-71)50-8-5-23-65-59(50)44-11-17-53(62)38(2)26-44)76-36-72-33-48-30-42(15-21-57(48)69-72)51-9-6-24-66-60(51)45-12-18-54(63)39(3)27-45/h4-33H,34-36H2,1-3H3.

What are the key properties of tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]methyl] phosphate?

tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]methyl] phosphate has a molecular weight of 1044.05 g/mol, XLogP of 14.70, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-2-yl]methyl] phosphate is sourced from PubChem (CID 90094866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).