1-pentyl-4-[4-[(3S,6R)-6-(3,4,5-trifluorophenyl)silinan-3-yl]butyl]silinane

C25H41F3Si2 — CID 173330653

IUPAC1-pentyl-4-[4-[(3S,6R)-6-(3,4,5-trifluorophenyl)silinan-3-yl]butyl]silinane
SMILESCCCCC[SiH]1CCC(CCCC[C@H]2CC[C@H](c3cc(F)c(F)c(F)c3)[SiH2]C2)CC1
InChIInChI=1S/C25H41F3Si2/c1-2-3-6-13-30-14-11-19(12-15-30)7-4-5-8-20-9-10-24(29-18-20)21-16-22(26)25(28)23(27)17-21/h16-17,19-20,24,30H,2-15,18,29H2,1H3/t19?,20-,24+,30?/m0/s1
InChIKeyXOUAPSMEYMPDCT-WJSBYHIWSA-N
MW454.77 g/mol
LogP7.53
Rot. Bonds10

About 1-pentyl-4-[4-[(3S,6R)-6-(3,4,5-trifluorophenyl)silinan-3-yl]butyl]silinane

1-pentyl-4-[4-[(3S,6R)-6-(3,4,5-trifluorophenyl)silinan-3-yl]butyl]silinane (PubChem CID 173330653) has the molecular formula C25H41F3Si2 and a molecular weight of 454.77 g/mol. Its IUPAC name is 1-pentyl-4-[4-[(3S,6R)-6-(3,4,5-trifluorophenyl)silinan-3-yl]butyl]silinane.

Molecular Properties

Compound Name1-pentyl-4-[4-[(3S,6R)-6-(3,4,5-trifluorophenyl)silinan-3-yl]butyl]silinane
PubChem CID173330653
Molecular FormulaC25H41F3Si2
Molecular Weight454.77 g/mol
Exact Mass454.27
IUPAC Name1-pentyl-4-[4-[(3S,6R)-6-(3,4,5-trifluorophenyl)silinan-3-yl]butyl]silinane
SMILESCCCCC[SiH]1CCC(CCCC[C@H]2CC[C@H](c3cc(F)c(F)c(F)c3)[SiH2]C2)CC1
InChIInChI=1S/C25H41F3Si2/c1-2-3-6-13-30-14-11-19(12-15-30)7-4-5-8-20-9-10-24(29-18-20)21-16-22(26)25(28)23(27)17-21/h16-17,19-20,24,30H,2-15,18,29H2,1H3/t19?,20-,24+,30?/m0/s1
InChIKeyXOUAPSMEYMPDCT-WJSBYHIWSA-N
XLogP7.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.77
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]butyl]-1-pentylsilinane
CID 54726532
4-[2-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]ethyl]-1-propylsilinane
CID 54458471
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
4-[4-(4-fluorophenyl)butyl]-1-heptylsilinane
CID 54462042
4-[4-[4-(3,4-difluorophenyl)butyl]cyclohexyl]-1-pentylsilinane
CID 54734202
5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene
CID 161202701
4-[4-[4-[4-chloro-2-(difluoromethyl)phenyl]cyclohexyl]butyl]-1-pentylsilinane
CID 70184894
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837354
4-(4-bromo-3-fluorophenyl)-1-pentylsilinane
CID 54737119
CID 162030737
CID 162030737
1,2,3-trifluoro-5-[4-(4-pentylcyclohexyl)but-1-enyl]benzene
CID 67680831

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-4-[4-[(3S,6R)-6-(3,4,5-trifluorophenyl)silinan-3-yl]butyl]silinane?
The IUPAC name of 1-pentyl-4-[4-[(3S,6R)-6-(3,4,5-trifluorophenyl)silinan-3-yl]butyl]silinane (CID 173330653) is 1-pentyl-4-[4-[(3S,6R)-6-(3,4,5-trifluorophenyl)silinan-3-yl]butyl]silinane.
What is the SMILES notation for 1-pentyl-4-[4-[(3S,6R)-6-(3,4,5-trifluorophenyl)silinan-3-yl]butyl]silinane?
The canonical SMILES for 1-pentyl-4-[4-[(3S,6R)-6-(3,4,5-trifluorophenyl)silinan-3-yl]butyl]silinane is CCCCC[SiH]1CCC(CCCC[C@H]2CC[C@H](c3cc(F)c(F)c(F)c3)[SiH2]C2)CC1.
What is the InChIKey of 1-pentyl-4-[4-[(3S,6R)-6-(3,4,5-trifluorophenyl)silinan-3-yl]butyl]silinane?
The InChIKey is XOUAPSMEYMPDCT-WJSBYHIWSA-N. The full InChI is InChI=1S/C25H41F3Si2/c1-2-3-6-13-30-14-11-19(12-15-30)7-4-5-8-20-9-10-24(29-18-20)21-16-22(26)25(28)23(27)17-21/h16-17,19-20,24,30H,2-15,18,29H2,1H3/t19?,20-,24+,30?/m0/s1.
What are the key properties of 1-pentyl-4-[4-[(3S,6R)-6-(3,4,5-trifluorophenyl)silinan-3-yl]butyl]silinane?
1-pentyl-4-[4-[(3S,6R)-6-(3,4,5-trifluorophenyl)silinan-3-yl]butyl]silinane has a molecular weight of 454.77 g/mol, XLogP of 7.53, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-4-[4-[(3S,6R)-6-(3,4,5-trifluorophenyl)silinan-3-yl]butyl]silinane is sourced from PubChem (CID 173330653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).