[1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane

C30H10B2F20 — CID 100928494

IUPAC[1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane
SMILESCC(C)(C)C=C(B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C30H10B2F20/c1-30(2,3)4-5(31(6-10(33)18(41)26(49)19(42)11(6)34)7-12(35)20(43)27(50)21(44)13(7)36)32(8-14(37)22(45)28(51)23(46)15(8)38)9-16(39)24(47)29(52)25(48)17(9)40/h4H,1-3H3
InChIKeyPHUJLYOHGSJVOY-UHFFFAOYSA-N
MW771.99 g/mol
LogP7.44
Rot. Bonds6

About [1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane

[1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane (PubChem CID 100928494) has the molecular formula C30H10B2F20 and a molecular weight of 771.99 g/mol. Its IUPAC name is [1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane.

Molecular Properties

Compound Name[1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane
PubChem CID100928494
Molecular FormulaC30H10B2F20
Molecular Weight771.99 g/mol
Exact Mass772.06
IUPAC Name[1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane
SMILESCC(C)(C)C=C(B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C30H10B2F20/c1-30(2,3)4-5(31(6-10(33)18(41)26(49)19(42)11(6)34)7-12(35)20(43)27(50)21(44)13(7)36)32(8-14(37)22(45)28(51)23(46)15(8)38)9-16(39)24(47)29(52)25(48)17(9)40/h4H,1-3H3
InChIKeyPHUJLYOHGSJVOY-UHFFFAOYSA-N
XLogP7.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.99
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

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Frequently Asked Questions

What is the IUPAC name of [1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane?
The IUPAC name of [1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane (CID 100928494) is [1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane.
What is the SMILES notation for [1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane?
The canonical SMILES for [1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane is CC(C)(C)C=C(B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)B(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane?
The InChIKey is PHUJLYOHGSJVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H10B2F20/c1-30(2,3)4-5(31(6-10(33)18(41)26(49)19(42)11(6)34)7-12(35)20(43)27(50)21(44)13(7)36)32(8-14(37)22(45)28(51)23(46)15(8)38)9-16(39)24(47)29(52)25(48)17(9)40/h4H,1-3H3.
What are the key properties of [1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane?
[1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane has a molecular weight of 771.99 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bis(2,3,4,5,6-pentafluorophenyl)boranyl-3,3-dimethylbut-1-enyl]-bis(2,3,4,5,6-pentafluorophenyl)borane is sourced from PubChem (CID 100928494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).