CID 155697761

C40H71OPPb3S — CID 155697761

IUPAC—
SMILESC/C=C(\C=C(/CCO/C(=C\C(=C/S12C=C(C=C(C(C)(C)C)C1)C(C)(C)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.P.[Pb].[Pb].[Pb]
InChIInChI=1S/C40H68OS.H3P.3Pb/c1-19-29(35(2,3)4)22-30(36(5,6)7)20-21-41-34(39(14,15)16)24-32(38(11,12)13)26-42-25-31(37(8,9)10)23-33(27-42)40(17,18)28-42;;;;/h19,22-24,26-27H,20-21,25,28H2,1-18H3;1H3;;;/b29-19+,30-22+,32-26+,34-24-;;;;
InChIKeyLTYGGCBJQPSULC-MIMZABHXSA-N
MW1252.65 g/mol
LogP11.85
Rot. Bonds7

About CID 155697761

CID 155697761 (PubChem CID 155697761) has the molecular formula C40H71OPPb3S and a molecular weight of 1252.65 g/mol.

Molecular Properties

Compound NameCID 155697761
PubChem CID155697761
Molecular FormulaC40H71OPPb3S
Molecular Weight1252.65 g/mol
Exact Mass1254.43
IUPAC Name—
SMILESC/C=C(\C=C(/CCO/C(=C\C(=C/S12C=C(C=C(C(C)(C)C)C1)C(C)(C)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.P.[Pb].[Pb].[Pb]
InChIInChI=1S/C40H68OS.H3P.3Pb/c1-19-29(35(2,3)4)22-30(36(5,6)7)20-21-41-34(39(14,15)16)24-32(38(11,12)13)26-42-25-31(37(8,9)10)23-33(27-42)40(17,18)28-42;;;;/h19,22-24,26-27H,20-21,25,28H2,1-18H3;1H3;;;/b29-19+,30-22+,32-26+,34-24-;;;;
InChIKeyLTYGGCBJQPSULC-MIMZABHXSA-N
XLogP11.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001252.65
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-1-[(1E,3Z)-2-tert-butyl-4-[(3E,5E)-3,5-ditert-butylhepta-3,5-dienoxy]-5,5-dimethylhexa-1,3-dienyl]-6,6-dimethyl-1lambda4-thiabicyclo[3.2.1]octa-3,5(8)-diene
CID 155697762

Frequently Asked Questions

What is the IUPAC name of CID 155697761?
The IUPAC name of CID 155697761 (CID 155697761) is not available.
What is the SMILES notation for CID 155697761?
The canonical SMILES for CID 155697761 is C/C=C(\C=C(/CCO/C(=C\C(=C/S12C=C(C=C(C(C)(C)C)C1)C(C)(C)C2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.P.[Pb].[Pb].[Pb].
What is the InChIKey of CID 155697761?
The InChIKey is LTYGGCBJQPSULC-MIMZABHXSA-N. The full InChI is InChI=1S/C40H68OS.H3P.3Pb/c1-19-29(35(2,3)4)22-30(36(5,6)7)20-21-41-34(39(14,15)16)24-32(38(11,12)13)26-42-25-31(37(8,9)10)23-33(27-42)40(17,18)28-42;;;;/h19,22-24,26-27H,20-21,25,28H2,1-18H3;1H3;;;/b29-19+,30-22+,32-26+,34-24-;;;;.
What are the key properties of CID 155697761?
CID 155697761 has a molecular weight of 1252.65 g/mol, XLogP of 11.85, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155697761 is sourced from PubChem (CID 155697761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).