CID 158432479

C86H51BBrN2O2Pd — CID 158432479

IUPAC—
SMILESBrc1cccc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)c1.O[B]Oc1ccc2ccc3cccc4ccc1c2c34.[Pd].c1cc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C43H25N.C27H16BrN.C16H10BO2.Pd/c1-3-13-34-26(7-1)17-23-37-40(38-24-18-27-8-2-4-14-35(27)43(38)44-42(34)37)32-12-6-11-31(25-32)33-21-19-30-16-15-28-9-5-10-29-20-22-36(33)41(30)39(28)29;28-20-9-5-8-19(16-20)25-23-14-12-17-6-1-3-10-21(17)26(23)29-27-22-11-4-2-7-18(22)13-15-24(25)27;18-17-19-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;/h1-25H;1-16H;1-9,18H;
InChIKeySSQMMUHHWFRTNA-UHFFFAOYSA-N
MW1341.50 g/mol
LogP23.54
Rot. Bonds5

About CID 158432479

CID 158432479 (PubChem CID 158432479) has the molecular formula C86H51BBrN2O2Pd and a molecular weight of 1341.50 g/mol.

Molecular Properties

Compound NameCID 158432479
PubChem CID158432479
Molecular FormulaC86H51BBrN2O2Pd
Molecular Weight1341.50 g/mol
Exact Mass1339.23
IUPAC Name—
SMILESBrc1cccc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)c1.O[B]Oc1ccc2ccc3cccc4ccc1c2c34.[Pd].c1cc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C43H25N.C27H16BrN.C16H10BO2.Pd/c1-3-13-34-26(7-1)17-23-37-40(38-24-18-27-8-2-4-14-35(27)43(38)44-42(34)37)32-12-6-11-31(25-32)33-21-19-30-16-15-28-9-5-10-29-20-22-36(33)41(30)39(28)29;28-20-9-5-8-19(16-20)25-23-14-12-17-6-1-3-10-21(17)26(23)29-27-22-11-4-2-7-18(22)13-15-24(25)27;18-17-19-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;/h1-25H;1-16H;1-9,18H;
InChIKeySSQMMUHHWFRTNA-UHFFFAOYSA-N
XLogP23.54
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001341.50
LogP ≤ 523.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 123786527
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CID 159842557

Frequently Asked Questions

What is the IUPAC name of CID 158432479?
The IUPAC name of CID 158432479 (CID 158432479) is not available.
What is the SMILES notation for CID 158432479?
The canonical SMILES for CID 158432479 is Brc1cccc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)c1.O[B]Oc1ccc2ccc3cccc4ccc1c2c34.[Pd].c1cc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1.
What is the InChIKey of CID 158432479?
The InChIKey is SSQMMUHHWFRTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N.C27H16BrN.C16H10BO2.Pd/c1-3-13-34-26(7-1)17-23-37-40(38-24-18-27-8-2-4-14-35(27)43(38)44-42(34)37)32-12-6-11-31(25-32)33-21-19-30-16-15-28-9-5-10-29-20-22-36(33)41(30)39(28)29;28-20-9-5-8-19(16-20)25-23-14-12-17-6-1-3-10-21(17)26(23)29-27-22-11-4-2-7-18(22)13-15-24(25)27;18-17-19-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;/h1-25H;1-16H;1-9,18H;.
What are the key properties of CID 158432479?
CID 158432479 has a molecular weight of 1341.50 g/mol, XLogP of 23.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158432479 is sourced from PubChem (CID 158432479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).