CID 87547909

C29H42O3Pb2 — CID 87547909

IUPAC—
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)c1cccc2ccccc12.[Pb].[Pb]
InChIInChI=1S/C29H42O3.2Pb/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-28(30)32-29(31)27-23-19-21-25-20-17-18-22-26(25)27;;/h17-23H,2-16,24H2,1H3;;
InChIKeyVZJIBYPSRSQSOR-UHFFFAOYSA-N
MW853.05 g/mol
LogP8.02
Rot. Bonds17

About CID 87547909

CID 87547909 (PubChem CID 87547909) has the molecular formula C29H42O3Pb2 and a molecular weight of 853.05 g/mol.

Molecular Properties

Compound NameCID 87547909
PubChem CID87547909
Molecular FormulaC29H42O3Pb2
Molecular Weight853.05 g/mol
Exact Mass854.27
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)c1cccc2ccccc12.[Pb].[Pb]
InChIInChI=1S/C29H42O3.2Pb/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-28(30)32-29(31)27-23-19-21-25-20-17-18-22-26(25)27;;/h17-23H,2-16,24H2,1H3;;
InChIKeyVZJIBYPSRSQSOR-UHFFFAOYSA-N
XLogP8.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.05
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dinonanoyl benzene-1,2-dicarboxylate
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1-naphthalen-1-yldodecan-1-one
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CID 57293132
hexanoyl 2-aminobenzoate
CID 87304192
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
dodecanoyl 2-amino-3-methylbenzoate
CID 175025618
octanoyl benzoate
CID 15556056
hexadecanoyl benzoate
CID 57040691
trioctylstannyl naphthalene-1-carboxylate
CID 140558315
1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate
CID 173011651
octan-2-yl naphthalene-1-carboxylate
CID 152706157
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027

Frequently Asked Questions

What is the IUPAC name of CID 87547909?
The IUPAC name of CID 87547909 (CID 87547909) is not available.
What is the SMILES notation for CID 87547909?
The canonical SMILES for CID 87547909 is CCCCCCCCCCCCCCCCCC(=O)OC(=O)c1cccc2ccccc12.[Pb].[Pb].
What is the InChIKey of CID 87547909?
The InChIKey is VZJIBYPSRSQSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3.2Pb/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-28(30)32-29(31)27-23-19-21-25-20-17-18-22-26(25)27;;/h17-23H,2-16,24H2,1H3;;.
What are the key properties of CID 87547909?
CID 87547909 has a molecular weight of 853.05 g/mol, XLogP of 8.02, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87547909 is sourced from PubChem (CID 87547909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).