CID 139256825

C63H82NO3S2ScSi2- — CID 139256825

IUPAC—
SMILESC1CCOC1.CC(C)(c1ccccc1)c1cc(SC2CCCCCC2Sc2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2O)c(O)c(C(C)(C)c2ccccc2)c1.C[Si](C)[N-][Si](C)C.[Sc]
InChIInChI=1S/C55H62O2S2.C4H12NSi2.C4H8O.Sc/c1-52(2,38-24-14-9-15-25-38)42-34-44(54(5,6)40-28-18-11-19-29-40)50(56)48(36-42)58-46-32-22-13-23-33-47(46)59-49-37-43(53(3,4)39-26-16-10-17-27-39)35-45(51(49)57)55(7,8)41-30-20-12-21-31-41;1-6(2)5-7(3)4;1-2-4-5-3-1;/h9-12,14-21,24-31,34-37,46-47,56-57H,13,22-23,32-33H2,1-8H3;1-4H3;1-4H2;/q;-1;;
InChIKeyHRQDAWGGLDFBFW-UHFFFAOYSA-N
MW1066.62 g/mol
LogP17.64
Rot. Bonds14

About CID 139256825

CID 139256825 (PubChem CID 139256825) has the molecular formula C63H82NO3S2ScSi2- and a molecular weight of 1066.62 g/mol.

Molecular Properties

Compound NameCID 139256825
PubChem CID139256825
Molecular FormulaC63H82NO3S2ScSi2-
Molecular Weight1066.62 g/mol
Exact Mass1065.48
IUPAC Name—
SMILESC1CCOC1.CC(C)(c1ccccc1)c1cc(SC2CCCCCC2Sc2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2O)c(O)c(C(C)(C)c2ccccc2)c1.C[Si](C)[N-][Si](C)C.[Sc]
InChIInChI=1S/C55H62O2S2.C4H12NSi2.C4H8O.Sc/c1-52(2,38-24-14-9-15-25-38)42-34-44(54(5,6)40-28-18-11-19-29-40)50(56)48(36-42)58-46-32-22-13-23-33-47(46)59-49-37-43(53(3,4)39-26-16-10-17-27-39)35-45(51(49)57)55(7,8)41-30-20-12-21-31-41;1-6(2)5-7(3)4;1-2-4-5-3-1;/h9-12,14-21,24-31,34-37,46-47,56-57H,13,22-23,32-33H2,1-8H3;1-4H3;1-4H2;/q;-1;;
InChIKeyHRQDAWGGLDFBFW-UHFFFAOYSA-N
XLogP17.64
TPSA63.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.62
LogP ≤ 517.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 139256825 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

2-[2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfanylcycloheptyl]sulfanyl-4,6-bis(2-phenylpropan-2-yl)phenol
CID 139256826
2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate
CID 67943288
2-[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]sulfonyl-4,6-bis(2-phenylpropan-2-yl)phenol
CID 71427223
2,4-bis(2-phenylpropan-2-yl)-6-(sulfanylmethyl)phenol
CID 89410298
2-amino-4,6-bis(2-phenylpropan-2-yl)phenol;cyclohexa-2,6-diene-1,2-diamine
CID 145365952
4-tert-butyl-2-[[(1S)-2-[[5-[4-[3-[[2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-4-hydroxy-5-(2-phenylpropan-2-yl)phenyl]-2,4-dimethylpentan-2-yl]-3-(3,3-dimethylbut-1-ynyl)-2-hydroxyphenyl]methylsulfanyl]cyclooctyl]sulfanylmethyl]-6-(3,3-dimethylbut-1-ynyl)phenol
CID 163899526
2-[1-(1-adamantyl)ethyliminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 137234439
4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate
CID 173159985
2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid
CID 21413982
2-phenylpropan-2-ylbenzene
CID 13065
2-cyclohexyl-4-[2-(3-cyclohexyl-4-hydroxy-5-methylphenyl)propan-2-yl]-6-methylphenol
CID 21020610
1-(oxan-2-yl)-1-phenylethanol
CID 102596007

Frequently Asked Questions

What is the IUPAC name of CID 139256825?
The IUPAC name of CID 139256825 (CID 139256825) is not available.
What is the SMILES notation for CID 139256825?
The canonical SMILES for CID 139256825 is C1CCOC1.CC(C)(c1ccccc1)c1cc(SC2CCCCCC2Sc2cc(C(C)(C)c3ccccc3)cc(C(C)(C)c3ccccc3)c2O)c(O)c(C(C)(C)c2ccccc2)c1.C[Si](C)[N-][Si](C)C.[Sc].
What is the InChIKey of CID 139256825?
The InChIKey is HRQDAWGGLDFBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H62O2S2.C4H12NSi2.C4H8O.Sc/c1-52(2,38-24-14-9-15-25-38)42-34-44(54(5,6)40-28-18-11-19-29-40)50(56)48(36-42)58-46-32-22-13-23-33-47(46)59-49-37-43(53(3,4)39-26-16-10-17-27-39)35-45(51(49)57)55(7,8)41-30-20-12-21-31-41;1-6(2)5-7(3)4;1-2-4-5-3-1;/h9-12,14-21,24-31,34-37,46-47,56-57H,13,22-23,32-33H2,1-8H3;1-4H3;1-4H2;/q;-1;;.
What are the key properties of CID 139256825?
CID 139256825 has a molecular weight of 1066.62 g/mol, XLogP of 17.64, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139256825 is sourced from PubChem (CID 139256825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).