tris[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate

C69H45F21N15O7P — CID 156805936

About tris[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate

tris[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate (PubChem CID 156805936) has the molecular formula C69H45F21N15O7P and a molecular weight of 1626.15 g/mol. Its IUPAC name is tris[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate.

Molecular Properties

• Compound Name: tris[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate
• PubChem CID: 156805936
• Molecular Formula: C69H45F21N15O7P
• Molecular Weight: 1626.15 g/mol
• Exact Mass: 1625.30
• IUPAC Name: tris[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate
• SMILES: O=P(OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1)(OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1)OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1
• InChI: InChI=1S/C69H45F21N15O7P/c70-46-10-19-52(55(73)25-46)61(31-103-37-94-97-100-103,67(85,86)58-22-7-43(28-91-58)40-1-13-49(14-2-40)107-34-64(76,77)78)110-113(106,111-62(32-104-38-95-98-101-104,53-20-11-47(71)26-56(53)74)68(87,88)59-23-8-44(29-92-59)41-3-15-50(16-4-41)108-35-65(79,80)81)112-63(33-105-39-96-99-102-105,54-21-12-48(72)27-57(54)75)69(89,90)60-24-9-45(30-93-60)42-5-17-51(18-6-42)109-36-66(82,83)84/h1-30,37-39H,31-36H2
• InChIKey: RZBROQOBRMOHEH-UHFFFAOYSA-N
• XLogP: 16.11
• TPSA: 241.92 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1626.15
LogP ≤ 5	16.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate?

The IUPAC name of tris[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate (CID 156805936) is tris[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate.

What is the SMILES notation for tris[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate?

The canonical SMILES for tris[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate is O=P(OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1)(OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1)OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1.

What is the InChIKey of tris[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate?

The InChIKey is RZBROQOBRMOHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H45F21N15O7P/c70-46-10-19-52(55(73)25-46)61(31-103-37-94-97-100-103,67(85,86)58-22-7-43(28-91-58)40-1-13-49(14-2-40)107-34-64(76,77)78)110-113(106,111-62(32-104-38-95-98-101-104,53-20-11-47(71)26-56(53)74)68(87,88)59-23-8-44(29-92-59)41-3-15-50(16-4-41)108-35-65(79,80)81)112-63(33-105-39-96-99-102-105,54-21-12-48(72)27-57(54)75)69(89,90)60-24-9-45(30-93-60)42-5-17-51(18-6-42)109-36-66(82,83)84/h1-30,37-39H,31-36H2.

What are the key properties of tris[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate?

tris[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate has a molecular weight of 1626.15 g/mol, XLogP of 16.11, 30 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tris[2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]-2-pyridinyl]propan-2-yl] phosphate is sourced from PubChem (CID 156805936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).