CID 146012639

C42H56O4S4 — CID 146012639

IUPAC—
SMILESCCCCCCC(CCCC)COC(=O)c1c[c]sc1-c1ccc(-c2ccc(-c3s[c]cc3C(=O)OCC(CCCC)CCCCCC)s2)s1
InChIInChI=1S/C42H56O4S4/c1-5-9-13-15-19-31(17-11-7-3)29-45-41(43)33-25-27-47-39(33)37-23-21-35(49-37)36-22-24-38(50-36)40-34(26-28-48-40)42(44)46-30-32(18-12-8-4)20-16-14-10-6-2/h21-26,31-32H,5-20,29-30H2,1-4H3
InChIKeyWZMUYZASTRRKIK-UHFFFAOYSA-N
MW753.17 g/mol
LogP14.40
Rot. Bonds25

About CID 146012639

CID 146012639 (PubChem CID 146012639) has the molecular formula C42H56O4S4 and a molecular weight of 753.17 g/mol.

Molecular Properties

Compound NameCID 146012639
PubChem CID146012639
Molecular FormulaC42H56O4S4
Molecular Weight753.17 g/mol
Exact Mass752.31
IUPAC Name—
SMILESCCCCCCC(CCCC)COC(=O)c1c[c]sc1-c1ccc(-c2ccc(-c3s[c]cc3C(=O)OCC(CCCC)CCCCCC)s2)s1
InChIInChI=1S/C42H56O4S4/c1-5-9-13-15-19-31(17-11-7-3)29-45-41(43)33-25-27-47-39(33)37-23-21-35(49-37)36-22-24-38(50-36)40-34(26-28-48-40)42(44)46-30-32(18-12-8-4)20-16-14-10-6-2/h21-26,31-32H,5-20,29-30H2,1-4H3
InChIKeyWZMUYZASTRRKIK-UHFFFAOYSA-N
XLogP14.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.17
LogP ≤ 514.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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bis(2-ethyldecyl) benzene-1,2-dicarboxylate
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1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
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2-butylnonyl 5-methylfuran-2-carboxylate
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1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate
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5-[5-[4-(2-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxy)thiophen-2-yl]-2-[3-(2-hexyldecoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole;2-hexyldecyl 2-[5-[5-[4-(2-butyloctoxy)-5-[2-[3-(2-butyloctoxy)-5-methylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]-3-(2-hexyldecoxycarbonyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-5-methylthiophene-3-carboxylate
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2-decyltetradecyl 4-hydroxybenzoate
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1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
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4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
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2-octyldodecyl 2-[4-(2-octyldodecoxycarbonyl)-2-[4-(2-octyldodecoxycarbonyl)benzo[g][1]benzothiol-2-yl]thieno[3,2-g][1]benzothiol-7-yl]benzo[g][1]benzothiole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 146012639?
The IUPAC name of CID 146012639 (CID 146012639) is not available.
What is the SMILES notation for CID 146012639?
The canonical SMILES for CID 146012639 is CCCCCCC(CCCC)COC(=O)c1c[c]sc1-c1ccc(-c2ccc(-c3s[c]cc3C(=O)OCC(CCCC)CCCCCC)s2)s1.
What is the InChIKey of CID 146012639?
The InChIKey is WZMUYZASTRRKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56O4S4/c1-5-9-13-15-19-31(17-11-7-3)29-45-41(43)33-25-27-47-39(33)37-23-21-35(49-37)36-22-24-38(50-36)40-34(26-28-48-40)42(44)46-30-32(18-12-8-4)20-16-14-10-6-2/h21-26,31-32H,5-20,29-30H2,1-4H3.
What are the key properties of CID 146012639?
CID 146012639 has a molecular weight of 753.17 g/mol, XLogP of 14.40, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146012639 is sourced from PubChem (CID 146012639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).