[1-(2-chloroprop-2-enyl)-3,5-dimethylidenecyclohexyl]methyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide

C29H21BClF10N — CID 139052701

IUPAC[1-(2-chloroprop-2-enyl)-3,5-dimethylidenecyclohexyl]methyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
SMILESC=C(Cl)CC1(C[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[n+]2ccccc2)CC(=C)CC(=C)C1
InChIInChI=1S/C29H21BClF10N/c1-14-9-15(2)11-29(10-14,12-16(3)31)13-30(42-7-5-4-6-8-42,17-19(32)23(36)27(40)24(37)20(17)33)18-21(34)25(38)28(41)26(39)22(18)35/h4-8H,1-3,9-13H2
InChIKeyPIYDCTYUJASEOS-UHFFFAOYSA-N
MW619.74 g/mol
LogP7.40
Rot. Bonds7

About [1-(2-chloroprop-2-enyl)-3,5-dimethylidenecyclohexyl]methyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide

[1-(2-chloroprop-2-enyl)-3,5-dimethylidenecyclohexyl]methyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide (PubChem CID 139052701) has the molecular formula C29H21BClF10N and a molecular weight of 619.74 g/mol. Its IUPAC name is [1-(2-chloroprop-2-enyl)-3,5-dimethylidenecyclohexyl]methyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide.

Molecular Properties

Compound Name[1-(2-chloroprop-2-enyl)-3,5-dimethylidenecyclohexyl]methyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
PubChem CID139052701
Molecular FormulaC29H21BClF10N
Molecular Weight619.74 g/mol
Exact Mass619.13
IUPAC Name[1-(2-chloroprop-2-enyl)-3,5-dimethylidenecyclohexyl]methyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
SMILESC=C(Cl)CC1(C[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[n+]2ccccc2)CC(=C)CC(=C)C1
InChIInChI=1S/C29H21BClF10N/c1-14-9-15(2)11-29(10-14,12-16(3)31)13-30(42-7-5-4-6-8-42,17-19(32)23(36)27(40)24(37)20(17)33)18-21(34)25(38)28(41)26(39)22(18)35/h4-8H,1-3,9-13H2
InChIKeyPIYDCTYUJASEOS-UHFFFAOYSA-N
XLogP7.40
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.74
LogP ≤ 57.40
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-((3'',4''-Difluorobiphenyl-4-yl)methyl)pyridine
CID 46901616
4-(4''-Fluoro-biphenyl-4-ylmethyl)pyridine
CID 49864196
3-(2,2-Diphenylethenyl)pyridine
CID 6539811
1-Benzyl-3-phenylpyridin-1-ium chloride
CID 15944981
4-(1,1-Diphenylethyl)pyridine
CID 4210203
1-(Triphenylmethyl)pyridinium tetrafluoroborate
CID 9909412
3-(1-Chloro-2-methyl-1-phenylpropan-2-yl)pyridine
CID 44299142
3-[1,1-Bis-(4-chloro-phenyl)-ethyl]-pyridine
CID 44356401
3-[Bis-(4-chloro-phenyl)-fluoro-methyl]-pyridine
CID 44356402
2,5-Bis(4-fluorophenyl)pyridine
CID 44308109
3-[(2-Fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]pyridine
CID 56672365
Tris(pentafluorophenyl)-4-pyridylethylgermane
CID 134820839

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroprop-2-enyl)-3,5-dimethylidenecyclohexyl]methyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?
The IUPAC name of [1-(2-chloroprop-2-enyl)-3,5-dimethylidenecyclohexyl]methyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide (CID 139052701) is [1-(2-chloroprop-2-enyl)-3,5-dimethylidenecyclohexyl]methyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide.
What is the SMILES notation for [1-(2-chloroprop-2-enyl)-3,5-dimethylidenecyclohexyl]methyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?
The canonical SMILES for [1-(2-chloroprop-2-enyl)-3,5-dimethylidenecyclohexyl]methyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide is C=C(Cl)CC1(C[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[n+]2ccccc2)CC(=C)CC(=C)C1.
What is the InChIKey of [1-(2-chloroprop-2-enyl)-3,5-dimethylidenecyclohexyl]methyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?
The InChIKey is PIYDCTYUJASEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BClF10N/c1-14-9-15(2)11-29(10-14,12-16(3)31)13-30(42-7-5-4-6-8-42,17-19(32)23(36)27(40)24(37)20(17)33)18-21(34)25(38)28(41)26(39)22(18)35/h4-8H,1-3,9-13H2.
What are the key properties of [1-(2-chloroprop-2-enyl)-3,5-dimethylidenecyclohexyl]methyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?
[1-(2-chloroprop-2-enyl)-3,5-dimethylidenecyclohexyl]methyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide has a molecular weight of 619.74 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroprop-2-enyl)-3,5-dimethylidenecyclohexyl]methyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide is sourced from PubChem (CID 139052701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).