[5-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-9,9-dimethylxanthen-4-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane

C47H24F24OP2 — CID 6421024

IUPAC[5-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-9,9-dimethylxanthen-4-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane
SMILESCC1(C)c2cccc(P(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2Oc2c(P(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc21
InChIInChI=1S/C47H24F24OP2/c1-39(2)33-5-3-7-35(73(29-13-21(40(48,49)50)9-22(14-29)41(51,52)53)30-15-23(42(54,55)56)10-24(16-30)43(57,58)59)37(33)72-38-34(39)6-4-8-36(38)74(31-17-25(44(60,61)62)11-26(18-31)45(63,64)65)32-19-27(46(66,67)68)12-28(20-32)47(69,70)71/h3-20H,1-2H3
InChIKeyIDKFJAWYYLNKGO-UHFFFAOYSA-N
MW1122.61 g/mol
LogP15.78
Rot. Bonds6

About [5-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-9,9-dimethylxanthen-4-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane

[5-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-9,9-dimethylxanthen-4-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane (PubChem CID 6421024) has the molecular formula C47H24F24OP2 and a molecular weight of 1122.61 g/mol. Its IUPAC name is [5-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-9,9-dimethylxanthen-4-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane.

Molecular Properties

Compound Name[5-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-9,9-dimethylxanthen-4-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane
PubChem CID6421024
Molecular FormulaC47H24F24OP2
Molecular Weight1122.61 g/mol
Exact Mass1122.09
IUPAC Name[5-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-9,9-dimethylxanthen-4-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane
SMILESCC1(C)c2cccc(P(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2Oc2c(P(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc21
InChIInChI=1S/C47H24F24OP2/c1-39(2)33-5-3-7-35(73(29-13-21(40(48,49)50)9-22(14-29)41(51,52)53)30-15-23(42(54,55)56)10-24(16-30)43(57,58)59)37(33)72-38-34(39)6-4-8-36(38)74(31-17-25(44(60,61)62)11-26(18-31)45(63,64)65)32-19-27(46(66,67)68)12-28(20-32)47(69,70)71/h3-20H,1-2H3
InChIKeyIDKFJAWYYLNKGO-UHFFFAOYSA-N
XLogP15.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001122.61
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-9,9-dimethylxanthen-4-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane?
The IUPAC name of [5-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-9,9-dimethylxanthen-4-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane (CID 6421024) is [5-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-9,9-dimethylxanthen-4-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane.
What is the SMILES notation for [5-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-9,9-dimethylxanthen-4-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane?
The canonical SMILES for [5-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-9,9-dimethylxanthen-4-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane is CC1(C)c2cccc(P(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2Oc2c(P(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc21.
What is the InChIKey of [5-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-9,9-dimethylxanthen-4-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane?
The InChIKey is IDKFJAWYYLNKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H24F24OP2/c1-39(2)33-5-3-7-35(73(29-13-21(40(48,49)50)9-22(14-29)41(51,52)53)30-15-23(42(54,55)56)10-24(16-30)43(57,58)59)37(33)72-38-34(39)6-4-8-36(38)74(31-17-25(44(60,61)62)11-26(18-31)45(63,64)65)32-19-27(46(66,67)68)12-28(20-32)47(69,70)71/h3-20H,1-2H3.
What are the key properties of [5-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-9,9-dimethylxanthen-4-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane?
[5-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-9,9-dimethylxanthen-4-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane has a molecular weight of 1122.61 g/mol, XLogP of 15.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bis[3,5-bis(trifluoromethyl)phenyl]phosphanyl-9,9-dimethylxanthen-4-yl]-bis[3,5-bis(trifluoromethyl)phenyl]phosphane is sourced from PubChem (CID 6421024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).