tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylphenyl] phosphite

C45H18F51O3P — CID 15420596

IUPACtris[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylphenyl] phosphite
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1OP(Oc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C)Oc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C
InChIInChI=1S/C45H18F51O3P/c1-13-10-16(22(46,47)25(52,53)28(58,59)31(64,65)34(70,71)37(76,77)40(82,83)43(88,89)90)4-7-19(13)97-100(98-20-8-5-17(11-14(20)2)23(48,49)26(54,55)29(60,61)32(66,67)35(72,73)38(78,79)41(84,85)44(91,92)93)99-21-9-6-18(12-15(21)3)24(50,51)27(56,57)30(62,63)33(68,69)36(74,75)39(80,81)42(86,87)45(94,95)96/h4-12H,1-3H3
InChIKeyNUCWVTZPPPBHJA-UHFFFAOYSA-N
MW1606.51 g/mol
LogP22.77
Rot. Bonds27

About tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylphenyl] phosphite

tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylphenyl] phosphite (PubChem CID 15420596) has the molecular formula C45H18F51O3P and a molecular weight of 1606.51 g/mol. Its IUPAC name is tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylphenyl] phosphite.

Molecular Properties

Compound Nametris[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylphenyl] phosphite
PubChem CID15420596
Molecular FormulaC45H18F51O3P
Molecular Weight1606.51 g/mol
Exact Mass1606.02
IUPAC Nametris[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylphenyl] phosphite
SMILESCc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1OP(Oc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C)Oc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C
InChIInChI=1S/C45H18F51O3P/c1-13-10-16(22(46,47)25(52,53)28(58,59)31(64,65)34(70,71)37(76,77)40(82,83)43(88,89)90)4-7-19(13)97-100(98-20-8-5-17(11-14(20)2)23(48,49)26(54,55)29(60,61)32(66,67)35(72,73)38(78,79)41(84,85)44(91,92)93)99-21-9-6-18(12-15(21)3)24(50,51)27(56,57)30(62,63)33(68,69)36(74,75)39(80,81)42(86,87)45(94,95)96/h4-12H,1-3H3
InChIKeyNUCWVTZPPPBHJA-UHFFFAOYSA-N
XLogP22.77
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001606.51
LogP ≤ 522.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylphenyl] phosphite?
The IUPAC name of tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylphenyl] phosphite (CID 15420596) is tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylphenyl] phosphite.
What is the SMILES notation for tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylphenyl] phosphite?
The canonical SMILES for tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylphenyl] phosphite is Cc1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1OP(Oc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C)Oc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1C.
What is the InChIKey of tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylphenyl] phosphite?
The InChIKey is NUCWVTZPPPBHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H18F51O3P/c1-13-10-16(22(46,47)25(52,53)28(58,59)31(64,65)34(70,71)37(76,77)40(82,83)43(88,89)90)4-7-19(13)97-100(98-20-8-5-17(11-14(20)2)23(48,49)26(54,55)29(60,61)32(66,67)35(72,73)38(78,79)41(84,85)44(91,92)93)99-21-9-6-18(12-15(21)3)24(50,51)27(56,57)30(62,63)33(68,69)36(74,75)39(80,81)42(86,87)45(94,95)96/h4-12H,1-3H3.
What are the key properties of tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylphenyl] phosphite?
tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylphenyl] phosphite has a molecular weight of 1606.51 g/mol, XLogP of 22.77, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-methylphenyl] phosphite is sourced from PubChem (CID 15420596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).