tris[2,3-diethyl-4-[1-methyl-6-(trifluoromethyl)indol-2-yl]phenyl] phosphate

C60H57F9N3O4P — CID 176902942

IUPACtris[2,3-diethyl-4-[1-methyl-6-(trifluoromethyl)indol-2-yl]phenyl] phosphate
SMILESCCc1c(OP(=O)(Oc2ccc(-c3cc4ccc(C(F)(F)F)cc4n3C)c(CC)c2CC)Oc2ccc(-c3cc4ccc(C(F)(F)F)cc4n3C)c(CC)c2CC)ccc(-c2cc3ccc(C(F)(F)F)cc3n2C)c1CC
InChIInChI=1S/C60H57F9N3O4P/c1-10-40-43(13-4)55(25-22-46(40)52-28-34-16-19-37(58(61,62)63)31-49(34)70(52)7)74-77(73,75-56-26-23-47(41(11-2)44(56)14-5)53-29-35-17-20-38(59(64,65)66)32-50(35)71(53)8)76-57-27-24-48(42(12-3)45(57)15-6)54-30-36-18-21-39(60(67,68)69)33-51(36)72(54)9/h16-33H,10-15H2,1-9H3
InChIKeyKTYPVQSIZWJEDO-UHFFFAOYSA-N
MW1086.09 g/mol
LogP18.24
Rot. Bonds15

About tris[2,3-diethyl-4-[1-methyl-6-(trifluoromethyl)indol-2-yl]phenyl] phosphate

tris[2,3-diethyl-4-[1-methyl-6-(trifluoromethyl)indol-2-yl]phenyl] phosphate (PubChem CID 176902942) has the molecular formula C60H57F9N3O4P and a molecular weight of 1086.09 g/mol. Its IUPAC name is tris[2,3-diethyl-4-[1-methyl-6-(trifluoromethyl)indol-2-yl]phenyl] phosphate.

Molecular Properties

Compound Nametris[2,3-diethyl-4-[1-methyl-6-(trifluoromethyl)indol-2-yl]phenyl] phosphate
PubChem CID176902942
Molecular FormulaC60H57F9N3O4P
Molecular Weight1086.09 g/mol
Exact Mass1085.39
IUPAC Nametris[2,3-diethyl-4-[1-methyl-6-(trifluoromethyl)indol-2-yl]phenyl] phosphate
SMILESCCc1c(OP(=O)(Oc2ccc(-c3cc4ccc(C(F)(F)F)cc4n3C)c(CC)c2CC)Oc2ccc(-c3cc4ccc(C(F)(F)F)cc4n3C)c(CC)c2CC)ccc(-c2cc3ccc(C(F)(F)F)cc3n2C)c1CC
InChIInChI=1S/C60H57F9N3O4P/c1-10-40-43(13-4)55(25-22-46(40)52-28-34-16-19-37(58(61,62)63)31-49(34)70(52)7)74-77(73,75-56-26-23-47(41(11-2)44(56)14-5)53-29-35-17-20-38(59(64,65)66)32-50(35)71(53)8)76-57-27-24-48(42(12-3)45(57)15-6)54-30-36-18-21-39(60(67,68)69)33-51(36)72(54)9/h16-33H,10-15H2,1-9H3
InChIKeyKTYPVQSIZWJEDO-UHFFFAOYSA-N
XLogP18.24
TPSA59.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.09
LogP ≤ 518.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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[2,3-diethyl-4-[1-methyl-6-(trifluoromethyl)indol-2-yl]phenyl] phosphate?
The IUPAC name of tris[2,3-diethyl-4-[1-methyl-6-(trifluoromethyl)indol-2-yl]phenyl] phosphate (CID 176902942) is tris[2,3-diethyl-4-[1-methyl-6-(trifluoromethyl)indol-2-yl]phenyl] phosphate.
What is the SMILES notation for tris[2,3-diethyl-4-[1-methyl-6-(trifluoromethyl)indol-2-yl]phenyl] phosphate?
The canonical SMILES for tris[2,3-diethyl-4-[1-methyl-6-(trifluoromethyl)indol-2-yl]phenyl] phosphate is CCc1c(OP(=O)(Oc2ccc(-c3cc4ccc(C(F)(F)F)cc4n3C)c(CC)c2CC)Oc2ccc(-c3cc4ccc(C(F)(F)F)cc4n3C)c(CC)c2CC)ccc(-c2cc3ccc(C(F)(F)F)cc3n2C)c1CC.
What is the InChIKey of tris[2,3-diethyl-4-[1-methyl-6-(trifluoromethyl)indol-2-yl]phenyl] phosphate?
The InChIKey is KTYPVQSIZWJEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H57F9N3O4P/c1-10-40-43(13-4)55(25-22-46(40)52-28-34-16-19-37(58(61,62)63)31-49(34)70(52)7)74-77(73,75-56-26-23-47(41(11-2)44(56)14-5)53-29-35-17-20-38(59(64,65)66)32-50(35)71(53)8)76-57-27-24-48(42(12-3)45(57)15-6)54-30-36-18-21-39(60(67,68)69)33-51(36)72(54)9/h16-33H,10-15H2,1-9H3.
What are the key properties of tris[2,3-diethyl-4-[1-methyl-6-(trifluoromethyl)indol-2-yl]phenyl] phosphate?
tris[2,3-diethyl-4-[1-methyl-6-(trifluoromethyl)indol-2-yl]phenyl] phosphate has a molecular weight of 1086.09 g/mol, XLogP of 18.24, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2,3-diethyl-4-[1-methyl-6-(trifluoromethyl)indol-2-yl]phenyl] phosphate is sourced from PubChem (CID 176902942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).