CID 161148817

C110H89BBrO6P4Pd — CID 161148817

IUPAC—
SMILESCOc1ccc(-c2cccc3c2oc2ccccc23)cc1.COc1ccc(Br)cc1.O[B]Oc1cccc2c1oc1ccccc12.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H14O2.4C18H15P.C12H8BO3.C7H7BrO.Pd/c1-20-14-11-9-13(10-12-14)15-6-4-7-17-16-5-2-3-8-18(16)21-19(15)17;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13-16-11-7-3-5-9-8-4-1-2-6-10(8)15-12(9)11;1-9-7-4-2-6(8)3-5-7;/h2-12H,1H3;4*1-15H;1-7,14H;2-5H,1H3;
InChIKeyMCOWMGLWXLYPQB-UHFFFAOYSA-N
MW1827.95 g/mol
LogP23.99
Rot. Bonds17

About CID 161148817

CID 161148817 (PubChem CID 161148817) has the molecular formula C110H89BBrO6P4Pd and a molecular weight of 1827.95 g/mol.

Molecular Properties

Compound NameCID 161148817
PubChem CID161148817
Molecular FormulaC110H89BBrO6P4Pd
Molecular Weight1827.95 g/mol
Exact Mass1825.39
IUPAC Name—
SMILESCOc1ccc(-c2cccc3c2oc2ccccc23)cc1.COc1ccc(Br)cc1.O[B]Oc1cccc2c1oc1ccccc12.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H14O2.4C18H15P.C12H8BO3.C7H7BrO.Pd/c1-20-14-11-9-13(10-12-14)15-6-4-7-17-16-5-2-3-8-18(16)21-19(15)17;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13-16-11-7-3-5-9-8-4-1-2-6-10(8)15-12(9)11;1-9-7-4-2-6(8)3-5-7;/h2-12H,1H3;4*1-15H;1-7,14H;2-5H,1H3;
InChIKeyMCOWMGLWXLYPQB-UHFFFAOYSA-N
XLogP23.99
TPSA74.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001827.95
LogP ≤ 523.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161148817?
The IUPAC name of CID 161148817 (CID 161148817) is not available.
What is the SMILES notation for CID 161148817?
The canonical SMILES for CID 161148817 is COc1ccc(-c2cccc3c2oc2ccccc23)cc1.COc1ccc(Br)cc1.O[B]Oc1cccc2c1oc1ccccc12.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 161148817?
The InChIKey is MCOWMGLWXLYPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O2.4C18H15P.C12H8BO3.C7H7BrO.Pd/c1-20-14-11-9-13(10-12-14)15-6-4-7-17-16-5-2-3-8-18(16)21-19(15)17;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;14-13-16-11-7-3-5-9-8-4-1-2-6-10(8)15-12(9)11;1-9-7-4-2-6(8)3-5-7;/h2-12H,1H3;4*1-15H;1-7,14H;2-5H,1H3;.
What are the key properties of CID 161148817?
CID 161148817 has a molecular weight of 1827.95 g/mol, XLogP of 23.99, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161148817 is sourced from PubChem (CID 161148817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).