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

C40H35BF10NOP — CID 139121198

IUPAC(3S)-3-methyl-5,5-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)C[C@@H]2C)c(C)c1
InChIInChI=1S/C40H35BF10NOP/c1-19-13-21(3)39(22(4)14-19)54(40-23(5)15-20(2)16-24(40)6)25(7)17-41(52(54)53-18-26-11-9-8-10-12-26,27-29(42)33(46)37(50)34(47)30(27)43)28-31(44)35(48)38(51)36(49)32(28)45/h8-16,25H,17-18H2,1-7H3/t25-/m0/s1
InChIKeyFBKXDYUXEDLLOW-VWLOTQADSA-N
MW777.49 g/mol
LogP9.39
Rot. Bonds7

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

(3S)-3-methyl-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 139121198) has the molecular formula C40H35BF10NOP and a molecular weight of 777.49 g/mol. Its IUPAC name is (3S)-3-methyl-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 Name(3S)-3-methyl-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 CID139121198
Molecular FormulaC40H35BF10NOP
Molecular Weight777.49 g/mol
Exact Mass777.24
IUPAC Name(3S)-3-methyl-5,5-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)C[C@@H]2C)c(C)c1
InChIInChI=1S/C40H35BF10NOP/c1-19-13-21(3)39(22(4)14-19)54(40-23(5)15-20(2)16-24(40)6)25(7)17-41(52(54)53-18-26-11-9-8-10-12-26,27-29(42)33(46)37(50)34(47)30(27)43)28-31(44)35(48)38(51)36(49)32(28)45/h8-16,25H,17-18H2,1-7H3/t25-/m0/s1
InChIKeyFBKXDYUXEDLLOW-VWLOTQADSA-N
XLogP9.39
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.49
LogP ≤ 59.39
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 (3S)-3-methyl-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 (3S)-3-methyl-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 139121198) is (3S)-3-methyl-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 (3S)-3-methyl-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 (3S)-3-methyl-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)C[C@@H]2C)c(C)c1.
What is the InChIKey of (3S)-3-methyl-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 FBKXDYUXEDLLOW-VWLOTQADSA-N. The full InChI is InChI=1S/C40H35BF10NOP/c1-19-13-21(3)39(22(4)14-19)54(40-23(5)15-20(2)16-24(40)6)25(7)17-41(52(54)53-18-26-11-9-8-10-12-26,27-29(42)33(46)37(50)34(47)30(27)43)28-31(44)35(48)38(51)36(49)32(28)45/h8-16,25H,17-18H2,1-7H3/t25-/m0/s1.
What are the key properties of (3S)-3-methyl-5,5-bis(2,3,4,5,6-pentafluorophenyl)-1-phenylmethoxy-2,2-bis(2,4,6-trimethylphenyl)-1-azonia-2λ5-phospha-5-boranuidacyclopentene?
(3S)-3-methyl-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 777.49 g/mol, XLogP of 9.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-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 139121198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).