CID 101310112

C112H172O12PbS4-4 — CID 101310112

IUPAC—
SMILESCCCCCCCCCc1ccc(CCCCCCCCC)c2cc(S(=O)(=O)[O-])ccc12.CCCCCCCCCc1ccc(CCCCCCCCC)c2cc(S(=O)(=O)[O-])ccc12.CCCCCCCCCc1ccc(CCCCCCCCC)c2cc(S(=O)(=O)[O-])ccc12.CCCCCCCCCc1ccc(CCCCCCCCC)c2cc(S(=O)(=O)[O-])ccc12.[Pb]
InChIInChI=1S/4C28H44O3S.Pb/c4*1-3-5-7-9-11-13-15-17-24-19-20-25(18-16-14-12-10-8-6-4-2)28-23-26(32(29,30)31)21-22-27(24)28;/h4*19-23H,3-18H2,1-2H3,(H,29,30,31);/p-4
InChIKeyLHYCEODRLVWHCQ-UHFFFAOYSA-J
MW2046.06 g/mol
LogP32.94
Rot. Bonds68

About CID 101310112

CID 101310112 (PubChem CID 101310112) has the molecular formula C112H172O12PbS4-4 and a molecular weight of 2046.06 g/mol.

Molecular Properties

Compound NameCID 101310112
PubChem CID101310112
Molecular FormulaC112H172O12PbS4-4
Molecular Weight2046.06 g/mol
Exact Mass2045.15
IUPAC Name—
SMILESCCCCCCCCCc1ccc(CCCCCCCCC)c2cc(S(=O)(=O)[O-])ccc12.CCCCCCCCCc1ccc(CCCCCCCCC)c2cc(S(=O)(=O)[O-])ccc12.CCCCCCCCCc1ccc(CCCCCCCCC)c2cc(S(=O)(=O)[O-])ccc12.CCCCCCCCCc1ccc(CCCCCCCCC)c2cc(S(=O)(=O)[O-])ccc12.[Pb]
InChIInChI=1S/4C28H44O3S.Pb/c4*1-3-5-7-9-11-13-15-17-24-19-20-25(18-16-14-12-10-8-6-4-2)28-23-26(32(29,30)31)21-22-27(24)28;/h4*19-23H,3-18H2,1-2H3,(H,29,30,31);/p-4
InChIKeyLHYCEODRLVWHCQ-UHFFFAOYSA-J
XLogP32.94
TPSA228.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds68
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002046.06
LogP ≤ 532.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);bis(5,8-didodecylnaphthalene-2-sulfonate)
CID 101319624
potassium 5,8-dihexylnaphthalene-2-sulfonate
CID 101323985
calcium bis(5,8-dipentylnaphthalene-2-sulfonate)
CID 101325305
calcium bis(4,8-didodecylnaphthalene-2-sulfonate)
CID 101325446
barium(2+);bis(4,8-didodecylnaphthalene-2-sulfonate)
CID 101319618
sodium 4,8-dipentylnaphthalene-2-sulfonate
CID 101325008
potassium 7,8-didodecylnaphthalene-2-sulfonate
CID 101324114
potassium 5-tetradecylnaphthalene-2-sulfonate
CID 101317264
potassium 5,6-di(tetradecyl)naphthalene-2-sulfonate
CID 101324151
sodium 5,6-dioctylnaphthalene-2-sulfonate
CID 101325072
calcium bis(5,6-di(tetradecyl)naphthalene-2-sulfonate)
CID 101325489
sodium 5,6-dihexylnaphthalene-2-sulfonate
CID 101325030

Frequently Asked Questions

What is the IUPAC name of CID 101310112?
The IUPAC name of CID 101310112 (CID 101310112) is not available.
What is the SMILES notation for CID 101310112?
The canonical SMILES for CID 101310112 is CCCCCCCCCc1ccc(CCCCCCCCC)c2cc(S(=O)(=O)[O-])ccc12.CCCCCCCCCc1ccc(CCCCCCCCC)c2cc(S(=O)(=O)[O-])ccc12.CCCCCCCCCc1ccc(CCCCCCCCC)c2cc(S(=O)(=O)[O-])ccc12.CCCCCCCCCc1ccc(CCCCCCCCC)c2cc(S(=O)(=O)[O-])ccc12.[Pb].
What is the InChIKey of CID 101310112?
The InChIKey is LHYCEODRLVWHCQ-UHFFFAOYSA-J. The full InChI is InChI=1S/4C28H44O3S.Pb/c4*1-3-5-7-9-11-13-15-17-24-19-20-25(18-16-14-12-10-8-6-4-2)28-23-26(32(29,30)31)21-22-27(24)28;/h4*19-23H,3-18H2,1-2H3,(H,29,30,31);/p-4.
What are the key properties of CID 101310112?
CID 101310112 has a molecular weight of 2046.06 g/mol, XLogP of 32.94, 68 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101310112 is sourced from PubChem (CID 101310112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).