5,5-bis(2,3,4,5,6-pentafluorophenyl)-1-phenylmethoxy-2,2-bis(2,4,6-trimethylphenyl)-1-azonia-2λ5-phospha-5-boranuidacyclopentene

C39H33BF10NOP — CID 139121195

IUPAC5,5-bis(2,3,4,5,6-pentafluorophenyl)-1-phenylmethoxy-2,2-bis(2,4,6-trimethylphenyl)-1-azonia-2λ5-phospha-5-boranuidacyclopentene
SMILESCc1cc(C)c(P2(c3c(C)cc(C)cc3C)=[N+](OCc3ccccc3)[B-](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)CC2)c(C)c1
InChIInChI=1S/C39H33BF10NOP/c1-19-14-21(3)38(22(4)15-19)53(39-23(5)16-20(2)17-24(39)6)13-12-40(51(53)52-18-25-10-8-7-9-11-25,26-28(41)32(45)36(49)33(46)29(26)42)27-30(43)34(47)37(50)35(48)31(27)44/h7-11,14-17H,12-13,18H2,1-6H3
InChIKeyPPIMAJIEUQIGON-UHFFFAOYSA-N
MW763.47 g/mol
LogP9.00
Rot. Bonds7

About 5,5-bis(2,3,4,5,6-pentafluorophenyl)-1-phenylmethoxy-2,2-bis(2,4,6-trimethylphenyl)-1-azonia-2λ5-phospha-5-boranuidacyclopentene

5,5-bis(2,3,4,5,6-pentafluorophenyl)-1-phenylmethoxy-2,2-bis(2,4,6-trimethylphenyl)-1-azonia-2λ5-phospha-5-boranuidacyclopentene (PubChem CID 139121195) has the molecular formula C39H33BF10NOP and a molecular weight of 763.47 g/mol. Its IUPAC name is 5,5-bis(2,3,4,5,6-pentafluorophenyl)-1-phenylmethoxy-2,2-bis(2,4,6-trimethylphenyl)-1-azonia-2λ5-phospha-5-boranuidacyclopentene.

Molecular Properties

Compound Name5,5-bis(2,3,4,5,6-pentafluorophenyl)-1-phenylmethoxy-2,2-bis(2,4,6-trimethylphenyl)-1-azonia-2λ5-phospha-5-boranuidacyclopentene
PubChem CID139121195
Molecular FormulaC39H33BF10NOP
Molecular Weight763.47 g/mol
Exact Mass763.22
IUPAC Name5,5-bis(2,3,4,5,6-pentafluorophenyl)-1-phenylmethoxy-2,2-bis(2,4,6-trimethylphenyl)-1-azonia-2λ5-phospha-5-boranuidacyclopentene
SMILESCc1cc(C)c(P2(c3c(C)cc(C)cc3C)=[N+](OCc3ccccc3)[B-](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)CC2)c(C)c1
InChIInChI=1S/C39H33BF10NOP/c1-19-14-21(3)38(22(4)15-19)53(39-23(5)16-20(2)17-24(39)6)13-12-40(51(53)52-18-25-10-8-7-9-11-25,26-28(41)32(45)36(49)33(46)29(26)42)27-30(43)34(47)37(50)35(48)31(27)44/h7-11,14-17H,12-13,18H2,1-6H3
InChIKeyPPIMAJIEUQIGON-UHFFFAOYSA-N
XLogP9.00
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.47
LogP ≤ 59.00
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-bis(2,3,4,5,6-pentafluorophenyl)-1-phenylmethoxy-2,2-bis(2,4,6-trimethylphenyl)-1-azonia-2λ5-phospha-5-boranuidacyclopentene?
The IUPAC name of 5,5-bis(2,3,4,5,6-pentafluorophenyl)-1-phenylmethoxy-2,2-bis(2,4,6-trimethylphenyl)-1-azonia-2λ5-phospha-5-boranuidacyclopentene (CID 139121195) is 5,5-bis(2,3,4,5,6-pentafluorophenyl)-1-phenylmethoxy-2,2-bis(2,4,6-trimethylphenyl)-1-azonia-2λ5-phospha-5-boranuidacyclopentene.
What is the SMILES notation for 5,5-bis(2,3,4,5,6-pentafluorophenyl)-1-phenylmethoxy-2,2-bis(2,4,6-trimethylphenyl)-1-azonia-2λ5-phospha-5-boranuidacyclopentene?
The canonical SMILES for 5,5-bis(2,3,4,5,6-pentafluorophenyl)-1-phenylmethoxy-2,2-bis(2,4,6-trimethylphenyl)-1-azonia-2λ5-phospha-5-boranuidacyclopentene is Cc1cc(C)c(P2(c3c(C)cc(C)cc3C)=[N+](OCc3ccccc3)[B-](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)CC2)c(C)c1.
What is the InChIKey of 5,5-bis(2,3,4,5,6-pentafluorophenyl)-1-phenylmethoxy-2,2-bis(2,4,6-trimethylphenyl)-1-azonia-2λ5-phospha-5-boranuidacyclopentene?
The InChIKey is PPIMAJIEUQIGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33BF10NOP/c1-19-14-21(3)38(22(4)15-19)53(39-23(5)16-20(2)17-24(39)6)13-12-40(51(53)52-18-25-10-8-7-9-11-25,26-28(41)32(45)36(49)33(46)29(26)42)27-30(43)34(47)37(50)35(48)31(27)44/h7-11,14-17H,12-13,18H2,1-6H3.
What are the key properties of 5,5-bis(2,3,4,5,6-pentafluorophenyl)-1-phenylmethoxy-2,2-bis(2,4,6-trimethylphenyl)-1-azonia-2λ5-phospha-5-boranuidacyclopentene?
5,5-bis(2,3,4,5,6-pentafluorophenyl)-1-phenylmethoxy-2,2-bis(2,4,6-trimethylphenyl)-1-azonia-2λ5-phospha-5-boranuidacyclopentene has a molecular weight of 763.47 g/mol, XLogP of 9.00, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-bis(2,3,4,5,6-pentafluorophenyl)-1-phenylmethoxy-2,2-bis(2,4,6-trimethylphenyl)-1-azonia-2λ5-phospha-5-boranuidacyclopentene is sourced from PubChem (CID 139121195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).