CID 158889670

C32H51O3PSSi2 — CID 158889670

IUPAC—
SMILESC=CCc1ccccc1O[Si](C)(C)C(C)(C)C.CC(=O)/C=C/Cc1ccccc1O[Si](C)(C)C(C)(C)C.[3H]P=S
InChIInChI=1S/C17H26O2Si.C15H24OSi.HPS/c1-14(18)10-9-12-15-11-7-8-13-16(15)19-20(5,6)17(2,3)4;1-7-10-13-11-8-9-12-14(13)16-17(5,6)15(2,3)4;1-2/h7-11,13H,12H2,1-6H3;7-9,11-12H,1,10H2,2-6H3;1H/b10-9+;;/i;;1T
InChIKeyJEBMDUQRRYEGFW-GZJZZYABSA-N
MW604.98 g/mol
LogP10.15
Rot. Bonds9

About CID 158889670

CID 158889670 (PubChem CID 158889670) has the molecular formula C32H51O3PSSi2 and a molecular weight of 604.98 g/mol.

Molecular Properties

Compound NameCID 158889670
PubChem CID158889670
Molecular FormulaC32H51O3PSSi2
Molecular Weight604.98 g/mol
Exact Mass604.29
IUPAC Name—
SMILESC=CCc1ccccc1O[Si](C)(C)C(C)(C)C.CC(=O)/C=C/Cc1ccccc1O[Si](C)(C)C(C)(C)C.[3H]P=S
InChIInChI=1S/C17H26O2Si.C15H24OSi.HPS/c1-14(18)10-9-12-15-11-7-8-13-16(15)19-20(5,6)17(2,3)4;1-7-10-13-11-8-9-12-14(13)16-17(5,6)15(2,3)4;1-2/h7-11,13H,12H2,1-6H3;7-9,11-12H,1,10H2,2-6H3;1H/b10-9+;;/i;;1T
InChIKeyJEBMDUQRRYEGFW-GZJZZYABSA-N
XLogP10.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.98
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 158889670 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-enoic acid
CID 67215564
5-(2-methoxyphenyl)pent-3-en-2-one
CID 56996331
(Z)-4-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]but-2-enenitrile
CID 53344193
[2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl acetate
CID 15535714
(2-prop-2-enylphenyl) acetate;dihydrobromide
CID 70043796
tert-butyl-dimethyl-(2-propylphenoxy)silane
CID 11196040
methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate
CID 79622880
2-methyl-4-(2-prop-2-enylphenoxy)but-2-enoic acid
CID 77075220
[3-[tert-butyl(dimethyl)silyl]oxy-2-ethenylphenyl] acetate
CID 102019933
(E)-5-(2-aminophenyl)pent-3-en-2-one
CID 23503586
1-[methyl-(2-prop-2-enylphenoxy)phosphoryl]oxy-2-prop-2-enylbenzene
CID 87155986
2-[tert-butyl(dimethyl)silyl]oxyphenol
CID 10878826

Frequently Asked Questions

What is the IUPAC name of CID 158889670?
The IUPAC name of CID 158889670 (CID 158889670) is not available.
What is the SMILES notation for CID 158889670?
The canonical SMILES for CID 158889670 is C=CCc1ccccc1O[Si](C)(C)C(C)(C)C.CC(=O)/C=C/Cc1ccccc1O[Si](C)(C)C(C)(C)C.[3H]P=S.
What is the InChIKey of CID 158889670?
The InChIKey is JEBMDUQRRYEGFW-GZJZZYABSA-N. The full InChI is InChI=1S/C17H26O2Si.C15H24OSi.HPS/c1-14(18)10-9-12-15-11-7-8-13-16(15)19-20(5,6)17(2,3)4;1-7-10-13-11-8-9-12-14(13)16-17(5,6)15(2,3)4;1-2/h7-11,13H,12H2,1-6H3;7-9,11-12H,1,10H2,2-6H3;1H/b10-9+;;/i;;1T.
What are the key properties of CID 158889670?
CID 158889670 has a molecular weight of 604.98 g/mol, XLogP of 10.15, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158889670 is sourced from PubChem (CID 158889670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).