[2,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]phenyl]phosphane

C34H13F34P — CID 87303958

IUPAC[2,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]phenyl]phosphane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2cccc(P)c2-c2ccc(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)cc2)cc1
InChIInChI=1S/C34H13F34P/c35-19(36,21(39,40)23(43,44)25(47,48)27(51,52)29(55,56)31(59,60)33(63,64)65)14-8-4-12(5-9-14)16-2-1-3-17(69)18(16)13-6-10-15(11-7-13)20(37,38)22(41,42)24(45,46)26(49,50)28(53,54)30(57,58)32(61,62)34(66,67)68/h1-11H,69H2
InChIKeyBWPZLJQQIJUTTD-UHFFFAOYSA-N
MW1098.38 g/mol
LogP15.45
Rot. Bonds16

About [2,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]phenyl]phosphane

[2,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]phenyl]phosphane (PubChem CID 87303958) has the molecular formula C34H13F34P and a molecular weight of 1098.38 g/mol. Its IUPAC name is [2,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]phenyl]phosphane.

Molecular Properties

Compound Name[2,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]phenyl]phosphane
PubChem CID87303958
Molecular FormulaC34H13F34P
Molecular Weight1098.38 g/mol
Exact Mass1098.02
IUPAC Name[2,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]phenyl]phosphane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2cccc(P)c2-c2ccc(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)cc2)cc1
InChIInChI=1S/C34H13F34P/c35-19(36,21(39,40)23(43,44)25(47,48)27(51,52)29(55,56)31(59,60)33(63,64)65)14-8-4-12(5-9-14)16-2-1-3-17(69)18(16)13-6-10-15(11-7-13)20(37,38)22(41,42)24(45,46)26(49,50)28(53,54)30(57,58)32(61,62)34(66,67)68/h1-11H,69H2
InChIKeyBWPZLJQQIJUTTD-UHFFFAOYSA-N
XLogP15.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.38
LogP ≤ 515.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 [2,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]phenyl]phosphane?
The IUPAC name of [2,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]phenyl]phosphane (CID 87303958) is [2,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]phenyl]phosphane.
What is the SMILES notation for [2,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]phenyl]phosphane?
The canonical SMILES for [2,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]phenyl]phosphane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-c2cccc(P)c2-c2ccc(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)cc2)cc1.
What is the InChIKey of [2,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]phenyl]phosphane?
The InChIKey is BWPZLJQQIJUTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H13F34P/c35-19(36,21(39,40)23(43,44)25(47,48)27(51,52)29(55,56)31(59,60)33(63,64)65)14-8-4-12(5-9-14)16-2-1-3-17(69)18(16)13-6-10-15(11-7-13)20(37,38)22(41,42)24(45,46)26(49,50)28(53,54)30(57,58)32(61,62)34(66,67)68/h1-11H,69H2.
What are the key properties of [2,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]phenyl]phosphane?
[2,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]phenyl]phosphane has a molecular weight of 1098.38 g/mol, XLogP of 15.45, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]phenyl]phosphane is sourced from PubChem (CID 87303958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).