[4-[2,3-difluoro-4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]-trimethylsilane;[4-(2,3-difluorophenyl)phenyl]-trimethylsilane;4-methylbenzenesulfonic acid;4-pentylcyclohexan-1-one

C59H78F4O4SSi2 — CID 162089693

IUPAC[4-[2,3-difluoro-4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]-trimethylsilane;[4-(2,3-difluorophenyl)phenyl]-trimethylsilane;4-methylbenzenesulfonic acid;4-pentylcyclohexan-1-one
SMILESCCCCCC1CC=C(c2ccc(-c3ccc([Si](C)(C)C)cc3)c(F)c2F)CC1.CCCCCC1CCC(=O)CC1.C[Si](C)(C)c1ccc(-c2cccc(F)c2F)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C26H34F2Si.C15H16F2Si.C11H20O.C7H8O3S/c1-5-6-7-8-19-9-11-20(12-10-19)23-17-18-24(26(28)25(23)27)21-13-15-22(16-14-21)29(2,3)4;1-18(2,3)12-9-7-11(8-10-12)13-5-4-6-14(16)15(13)17;1-2-3-4-5-10-6-8-11(12)9-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h11,13-19H,5-10,12H2,1-4H3;4-10H,1-3H3;10H,2-9H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyPRNJZYKXKGOTIR-UHFFFAOYSA-N
MW1015.50 g/mol
LogP16.69
Rot. Bonds14

About [4-[2,3-difluoro-4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]-trimethylsilane;[4-(2,3-difluorophenyl)phenyl]-trimethylsilane;4-methylbenzenesulfonic acid;4-pentylcyclohexan-1-one

[4-[2,3-difluoro-4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]-trimethylsilane;[4-(2,3-difluorophenyl)phenyl]-trimethylsilane;4-methylbenzenesulfonic acid;4-pentylcyclohexan-1-one (PubChem CID 162089693) has the molecular formula C59H78F4O4SSi2 and a molecular weight of 1015.50 g/mol. Its IUPAC name is [4-[2,3-difluoro-4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]-trimethylsilane;[4-(2,3-difluorophenyl)phenyl]-trimethylsilane;4-methylbenzenesulfonic acid;4-pentylcyclohexan-1-one.

Molecular Properties

Compound Name[4-[2,3-difluoro-4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]-trimethylsilane;[4-(2,3-difluorophenyl)phenyl]-trimethylsilane;4-methylbenzenesulfonic acid;4-pentylcyclohexan-1-one
PubChem CID162089693
Molecular FormulaC59H78F4O4SSi2
Molecular Weight1015.50 g/mol
Exact Mass1014.51
IUPAC Name[4-[2,3-difluoro-4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]-trimethylsilane;[4-(2,3-difluorophenyl)phenyl]-trimethylsilane;4-methylbenzenesulfonic acid;4-pentylcyclohexan-1-one
SMILESCCCCCC1CC=C(c2ccc(-c3ccc([Si](C)(C)C)cc3)c(F)c2F)CC1.CCCCCC1CCC(=O)CC1.C[Si](C)(C)c1ccc(-c2cccc(F)c2F)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C26H34F2Si.C15H16F2Si.C11H20O.C7H8O3S/c1-5-6-7-8-19-9-11-20(12-10-19)23-17-18-24(26(28)25(23)27)21-13-15-22(16-14-21)29(2,3)4;1-18(2,3)12-9-7-11(8-10-12)13-5-4-6-14(16)15(13)17;1-2-3-4-5-10-6-8-11(12)9-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h11,13-19H,5-10,12H2,1-4H3;4-10H,1-3H3;10H,2-9H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyPRNJZYKXKGOTIR-UHFFFAOYSA-N
XLogP16.69
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.50
LogP ≤ 516.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2,3-difluoro-4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]-trimethylsilane;[4-(2,3-difluorophenyl)phenyl]-trimethylsilane;4-methylbenzenesulfonic acid;4-pentylcyclohexan-1-one?
The IUPAC name of [4-[2,3-difluoro-4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]-trimethylsilane;[4-(2,3-difluorophenyl)phenyl]-trimethylsilane;4-methylbenzenesulfonic acid;4-pentylcyclohexan-1-one (CID 162089693) is [4-[2,3-difluoro-4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]-trimethylsilane;[4-(2,3-difluorophenyl)phenyl]-trimethylsilane;4-methylbenzenesulfonic acid;4-pentylcyclohexan-1-one.
What is the SMILES notation for [4-[2,3-difluoro-4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]-trimethylsilane;[4-(2,3-difluorophenyl)phenyl]-trimethylsilane;4-methylbenzenesulfonic acid;4-pentylcyclohexan-1-one?
The canonical SMILES for [4-[2,3-difluoro-4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]-trimethylsilane;[4-(2,3-difluorophenyl)phenyl]-trimethylsilane;4-methylbenzenesulfonic acid;4-pentylcyclohexan-1-one is CCCCCC1CC=C(c2ccc(-c3ccc([Si](C)(C)C)cc3)c(F)c2F)CC1.CCCCCC1CCC(=O)CC1.C[Si](C)(C)c1ccc(-c2cccc(F)c2F)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of [4-[2,3-difluoro-4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]-trimethylsilane;[4-(2,3-difluorophenyl)phenyl]-trimethylsilane;4-methylbenzenesulfonic acid;4-pentylcyclohexan-1-one?
The InChIKey is PRNJZYKXKGOTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2Si.C15H16F2Si.C11H20O.C7H8O3S/c1-5-6-7-8-19-9-11-20(12-10-19)23-17-18-24(26(28)25(23)27)21-13-15-22(16-14-21)29(2,3)4;1-18(2,3)12-9-7-11(8-10-12)13-5-4-6-14(16)15(13)17;1-2-3-4-5-10-6-8-11(12)9-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h11,13-19H,5-10,12H2,1-4H3;4-10H,1-3H3;10H,2-9H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of [4-[2,3-difluoro-4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]-trimethylsilane;[4-(2,3-difluorophenyl)phenyl]-trimethylsilane;4-methylbenzenesulfonic acid;4-pentylcyclohexan-1-one?
[4-[2,3-difluoro-4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]-trimethylsilane;[4-(2,3-difluorophenyl)phenyl]-trimethylsilane;4-methylbenzenesulfonic acid;4-pentylcyclohexan-1-one has a molecular weight of 1015.50 g/mol, XLogP of 16.69, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3-difluoro-4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]-trimethylsilane;[4-(2,3-difluorophenyl)phenyl]-trimethylsilane;4-methylbenzenesulfonic acid;4-pentylcyclohexan-1-one is sourced from PubChem (CID 162089693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).