tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-1-yl]methyl] phosphate

C60H45F3N9O4P — CID 90095825

IUPACtris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-1-yl]methyl] phosphate
SMILESCc1cc(-c2ncccc2-c2ccc3c(cnn3COP(=O)(OCn3ncc4cc(-c5cccnc5-c5ccc(F)c(C)c5)ccc43)OCn3ncc4cc(-c5cccnc5-c5ccc(F)c(C)c5)ccc43)c2)ccc1F
InChIInChI=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)31-67-70(55)34-74-77(73,75-35-71-56-20-14-41(29-47(56)32-68-71)50-8-5-23-65-59(50)44-11-17-53(62)38(2)26-44)76-36-72-57-21-15-42(30-48(57)33-69-72)51-9-6-24-66-60(51)45-12-18-54(63)39(3)27-45/h4-33H,34-36H2,1-3H3
InChIKeyOVGBMGZVZLOCJT-UHFFFAOYSA-N
MW1044.05 g/mol
LogP14.70
Rot. Bonds15

About tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-1-yl]methyl] phosphate

tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-1-yl]methyl] phosphate (PubChem CID 90095825) 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-1-yl]methyl] phosphate.

Molecular Properties

Compound Nametris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-1-yl]methyl] phosphate
PubChem CID90095825
Molecular FormulaC60H45F3N9O4P
Molecular Weight1044.05 g/mol
Exact Mass1043.33
IUPAC Nametris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-1-yl]methyl] phosphate
SMILESCc1cc(-c2ncccc2-c2ccc3c(cnn3COP(=O)(OCn3ncc4cc(-c5cccnc5-c5ccc(F)c(C)c5)ccc43)OCn3ncc4cc(-c5cccnc5-c5ccc(F)c(C)c5)ccc43)c2)ccc1F
InChIInChI=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)31-67-70(55)34-74-77(73,75-35-71-56-20-14-41(29-47(56)32-68-71)50-8-5-23-65-59(50)44-11-17-53(62)38(2)26-44)76-36-72-57-21-15-42(30-48(57)33-69-72)51-9-6-24-66-60(51)45-12-18-54(63)39(3)27-45/h4-33H,34-36H2,1-3H3
InChIKeyOVGBMGZVZLOCJT-UHFFFAOYSA-N
XLogP14.70
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.05
LogP ≤ 514.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-1-yl]methyl] phosphate?
The IUPAC name of tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-1-yl]methyl] phosphate (CID 90095825) is tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-1-yl]methyl] phosphate.
What is the SMILES notation for tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-1-yl]methyl] phosphate?
The canonical SMILES for tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-1-yl]methyl] phosphate is Cc1cc(-c2ncccc2-c2ccc3c(cnn3COP(=O)(OCn3ncc4cc(-c5cccnc5-c5ccc(F)c(C)c5)ccc43)OCn3ncc4cc(-c5cccnc5-c5ccc(F)c(C)c5)ccc43)c2)ccc1F.
What is the InChIKey of tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-1-yl]methyl] phosphate?
The InChIKey is OVGBMGZVZLOCJT-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)31-67-70(55)34-74-77(73,75-35-71-56-20-14-41(29-47(56)32-68-71)50-8-5-23-65-59(50)44-11-17-53(62)38(2)26-44)76-36-72-57-21-15-42(30-48(57)33-69-72)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-1-yl]methyl] phosphate?
tris[[5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]indazol-1-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-1-yl]methyl] phosphate is sourced from PubChem (CID 90095825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).