CID 139156018

C29H54N2O5Si2Zn — CID 139156018

IUPAC—
SMILESCC(C)(C)c1cc(CN2CCOCCOCCOCCOCC2)c([O-])c(C(C)(C)C)c1.C[Si](C)[N-][Si](C)C.[Zn+2]
InChIInChI=1S/C25H43NO5.C4H12NSi2.Zn/c1-24(2,3)21-17-20(23(27)22(18-21)25(4,5)6)19-26-7-9-28-11-13-30-15-16-31-14-12-29-10-8-26;1-6(2)5-7(3)4;/h17-18,27H,7-16,19H2,1-6H3;1-4H3;/q;-1;+2/p-1
InChIKeyYIZYCANMTNAAIC-UHFFFAOYSA-M
MW632.32 g/mol
LogP5.10
Rot. Bonds4

About CID 139156018

CID 139156018 (PubChem CID 139156018) has the molecular formula C29H54N2O5Si2Zn and a molecular weight of 632.32 g/mol.

Molecular Properties

Compound NameCID 139156018
PubChem CID139156018
Molecular FormulaC29H54N2O5Si2Zn
Molecular Weight632.32 g/mol
Exact Mass630.29
IUPAC Name—
SMILESCC(C)(C)c1cc(CN2CCOCCOCCOCCOCC2)c([O-])c(C(C)(C)C)c1.C[Si](C)[N-][Si](C)C.[Zn+2]
InChIInChI=1S/C25H43NO5.C4H12NSi2.Zn/c1-24(2,3)21-17-20(23(27)22(18-21)25(4,5)6)19-26-7-9-28-11-13-30-15-16-31-14-12-29-10-8-26;1-6(2)5-7(3)4;/h17-18,27H,7-16,19H2,1-6H3;1-4H3;/q;-1;+2/p-1
InChIKeyYIZYCANMTNAAIC-UHFFFAOYSA-M
XLogP5.10
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.32
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate
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2,4-ditert-butyl-6-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-ylmethyl)phenolate;molecular hydrogen;oxido(triphenyl)silane;tin(2+)
CID 132549687
2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;bis(methylcyclohexane);uranium(3+)
CID 139119862
4-[(3,5-ditert-butylphenyl)methyl]morpholine
CID 59709271
4-[(6-tert-butyl-3,4-dihydro-1H-isochromen-8-yl)methyl]morpholine
CID 171606507
2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 24854213
4-[(7-tert-butyl-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)methyl]morpholine
CID 171575501
zinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate
CID 24938861
2-tert-butyl-4-[[13-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]methyl]-6-methylphenol
CID 11028199
4-(2,4-ditert-butylphenyl)morpholine
CID 59709213
4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol
CID 10462009
trisodium;2-[bis(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,6-ditert-butylphenolate;oxolane
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Frequently Asked Questions

What is the IUPAC name of CID 139156018?
The IUPAC name of CID 139156018 (CID 139156018) is not available.
What is the SMILES notation for CID 139156018?
The canonical SMILES for CID 139156018 is CC(C)(C)c1cc(CN2CCOCCOCCOCCOCC2)c([O-])c(C(C)(C)C)c1.C[Si](C)[N-][Si](C)C.[Zn+2].
What is the InChIKey of CID 139156018?
The InChIKey is YIZYCANMTNAAIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H43NO5.C4H12NSi2.Zn/c1-24(2,3)21-17-20(23(27)22(18-21)25(4,5)6)19-26-7-9-28-11-13-30-15-16-31-14-12-29-10-8-26;1-6(2)5-7(3)4;/h17-18,27H,7-16,19H2,1-6H3;1-4H3;/q;-1;+2/p-1.
What are the key properties of CID 139156018?
CID 139156018 has a molecular weight of 632.32 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139156018 is sourced from PubChem (CID 139156018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).