CID 158960498

C74H57BBrF4N2O12P2Pd — CID 158960498

IUPAC—
SMILESCC(=O)O.CC(=O)O.Cc1c(-c2cccc(C#N)c2)c(=O)oc2c(F)c(O)c(F)cc12.Cc1c(Br)c(=O)oc2c(F)c(O)c(F)cc12.N#Cc1cccc(O[B]O)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C17H9F2NO3.C10H5BrF2O3.C7H5BNO2.2C2H4O2.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-11-6-12(18)15(21)14(19)16(11)23-17(22)13(8)10-4-2-3-9(5-10)7-20;1-3-4-2-5(12)8(14)7(13)9(4)16-10(15)6(3)11;9-5-6-2-1-3-7(4-6)11-8-10;2*1-2(3)4;/h2*1-15H;2-6,21H,1H3;2,14H,1H3;1-4,10H;2*1H3,(H,3,4);
InChIKeyFEQFFZBLWVQVJO-UHFFFAOYSA-N
MW1501.35 g/mol
LogP14.00
Rot. Bonds9

About CID 158960498

CID 158960498 (PubChem CID 158960498) has the molecular formula C74H57BBrF4N2O12P2Pd and a molecular weight of 1501.35 g/mol.

Molecular Properties

Compound NameCID 158960498
PubChem CID158960498
Molecular FormulaC74H57BBrF4N2O12P2Pd
Molecular Weight1501.35 g/mol
Exact Mass1499.16
IUPAC Name—
SMILESCC(=O)O.CC(=O)O.Cc1c(-c2cccc(C#N)c2)c(=O)oc2c(F)c(O)c(F)cc12.Cc1c(Br)c(=O)oc2c(F)c(O)c(F)cc12.N#Cc1cccc(O[B]O)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C17H9F2NO3.C10H5BrF2O3.C7H5BNO2.2C2H4O2.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-11-6-12(18)15(21)14(19)16(11)23-17(22)13(8)10-4-2-3-9(5-10)7-20;1-3-4-2-5(12)8(14)7(13)9(4)16-10(15)6(3)11;9-5-6-2-1-3-7(4-6)11-8-10;2*1-2(3)4;/h2*1-15H;2-6,21H,1H3;2,14H,1H3;1-4,10H;2*1H3,(H,3,4);
InChIKeyFEQFFZBLWVQVJO-UHFFFAOYSA-N
XLogP14.00
TPSA252.52 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001501.35
LogP ≤ 514.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile
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3-(3-bromophenyl)-4-methylchromen-2-one
CID 688765
3-[2-(3-ethoxyphenyl)-3-fluorophenyl]benzonitrile
CID 70306985
ethyl 4-cyano-6-(3-cyanophenyl)-7-fluoro-5-methyl-1,3-benzoxazole-2-carboxylate
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3-(3,5-difluoro-4-methylphenyl)benzonitrile
CID 158541554

Frequently Asked Questions

What is the IUPAC name of CID 158960498?
The IUPAC name of CID 158960498 (CID 158960498) is not available.
What is the SMILES notation for CID 158960498?
The canonical SMILES for CID 158960498 is CC(=O)O.CC(=O)O.Cc1c(-c2cccc(C#N)c2)c(=O)oc2c(F)c(O)c(F)cc12.Cc1c(Br)c(=O)oc2c(F)c(O)c(F)cc12.N#Cc1cccc(O[B]O)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 158960498?
The InChIKey is FEQFFZBLWVQVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15P.C17H9F2NO3.C10H5BrF2O3.C7H5BNO2.2C2H4O2.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-11-6-12(18)15(21)14(19)16(11)23-17(22)13(8)10-4-2-3-9(5-10)7-20;1-3-4-2-5(12)8(14)7(13)9(4)16-10(15)6(3)11;9-5-6-2-1-3-7(4-6)11-8-10;2*1-2(3)4;/h2*1-15H;2-6,21H,1H3;2,14H,1H3;1-4,10H;2*1H3,(H,3,4);.
What are the key properties of CID 158960498?
CID 158960498 has a molecular weight of 1501.35 g/mol, XLogP of 14.00, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158960498 is sourced from PubChem (CID 158960498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).