[5-bis(2,3,4,5,6-pentafluorophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)phosphane

C39H12F20OP2 — CID 6426602

IUPAC[5-bis(2,3,4,5,6-pentafluorophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)phosphane
SMILESCC1(C)c2cccc(P(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)c2Oc2c(P(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cccc21
InChIInChI=1S/C39H12F20OP2/c1-39(2)9-5-3-7-11(61(35-25(52)17(44)13(40)18(45)26(35)53)36-27(54)19(46)14(41)20(47)28(36)55)33(9)60-34-10(39)6-4-8-12(34)62(37-29(56)21(48)15(42)22(49)30(37)57)38-31(58)23(50)16(43)24(51)32(38)59/h3-8H,1-2H3
InChIKeyGHSKHKWMEGXYDB-UHFFFAOYSA-N
MW938.43 g/mol
LogP10.42
Rot. Bonds6

About [5-bis(2,3,4,5,6-pentafluorophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)phosphane

[5-bis(2,3,4,5,6-pentafluorophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)phosphane (PubChem CID 6426602) has the molecular formula C39H12F20OP2 and a molecular weight of 938.43 g/mol. Its IUPAC name is [5-bis(2,3,4,5,6-pentafluorophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)phosphane.

Molecular Properties

Compound Name[5-bis(2,3,4,5,6-pentafluorophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)phosphane
PubChem CID6426602
Molecular FormulaC39H12F20OP2
Molecular Weight938.43 g/mol
Exact Mass938.00
IUPAC Name[5-bis(2,3,4,5,6-pentafluorophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)phosphane
SMILESCC1(C)c2cccc(P(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)c2Oc2c(P(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cccc21
InChIInChI=1S/C39H12F20OP2/c1-39(2)9-5-3-7-11(61(35-25(52)17(44)13(40)18(45)26(35)53)36-27(54)19(46)14(41)20(47)28(36)55)33(9)60-34-10(39)6-4-8-12(34)62(37-29(56)21(48)15(42)22(49)30(37)57)38-31(58)23(50)16(43)24(51)32(38)59/h3-8H,1-2H3
InChIKeyGHSKHKWMEGXYDB-UHFFFAOYSA-N
XLogP10.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.43
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-bis(2,3,4,5,6-pentafluorophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)phosphane?
The IUPAC name of [5-bis(2,3,4,5,6-pentafluorophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)phosphane (CID 6426602) is [5-bis(2,3,4,5,6-pentafluorophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)phosphane.
What is the SMILES notation for [5-bis(2,3,4,5,6-pentafluorophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)phosphane?
The canonical SMILES for [5-bis(2,3,4,5,6-pentafluorophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)phosphane is CC1(C)c2cccc(P(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)c2Oc2c(P(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)cccc21.
What is the InChIKey of [5-bis(2,3,4,5,6-pentafluorophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)phosphane?
The InChIKey is GHSKHKWMEGXYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H12F20OP2/c1-39(2)9-5-3-7-11(61(35-25(52)17(44)13(40)18(45)26(35)53)36-27(54)19(46)14(41)20(47)28(36)55)33(9)60-34-10(39)6-4-8-12(34)62(37-29(56)21(48)15(42)22(49)30(37)57)38-31(58)23(50)16(43)24(51)32(38)59/h3-8H,1-2H3.
What are the key properties of [5-bis(2,3,4,5,6-pentafluorophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)phosphane?
[5-bis(2,3,4,5,6-pentafluorophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)phosphane has a molecular weight of 938.43 g/mol, XLogP of 10.42, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bis(2,3,4,5,6-pentafluorophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-bis(2,3,4,5,6-pentafluorophenyl)phosphane is sourced from PubChem (CID 6426602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).