CID 163489134

C42H40BCl6N6O6 — CID 163489134

IUPAC—
SMILESCCOC(=O)c1nc(-c2cccc(Cl)c2Cl)c(C)nc1-c1ccc(CN)cc1.CCOC(=O)c1nc(-c2cccc(Cl)c2Cl)c(C)nc1Cl.Cl.NCc1ccc(O[B]O)cc1
InChIInChI=1S/C21H19Cl2N3O2.C14H11Cl3N2O2.C7H9BNO2.ClH/c1-3-28-21(27)20-19(14-9-7-13(11-24)8-10-14)25-12(2)18(26-20)15-5-4-6-16(22)17(15)23;1-3-21-14(20)12-13(17)18-7(2)11(19-12)8-5-4-6-9(15)10(8)16;9-5-6-1-3-7(4-2-6)11-8-10;/h4-10H,3,11,24H2,1-2H3;4-6H,3H2,1-2H3;1-4,10H,5,9H2;1H
InChIKeyYUVISHNHHCJJRI-UHFFFAOYSA-N
MW948.35 g/mol
LogP10.12
Rot. Bonds11

About CID 163489134

CID 163489134 (PubChem CID 163489134) has the molecular formula C42H40BCl6N6O6 and a molecular weight of 948.35 g/mol.

Molecular Properties

Compound NameCID 163489134
PubChem CID163489134
Molecular FormulaC42H40BCl6N6O6
Molecular Weight948.35 g/mol
Exact Mass945.12
IUPAC Name—
SMILESCCOC(=O)c1nc(-c2cccc(Cl)c2Cl)c(C)nc1-c1ccc(CN)cc1.CCOC(=O)c1nc(-c2cccc(Cl)c2Cl)c(C)nc1Cl.Cl.NCc1ccc(O[B]O)cc1
InChIInChI=1S/C21H19Cl2N3O2.C14H11Cl3N2O2.C7H9BNO2.ClH/c1-3-28-21(27)20-19(14-9-7-13(11-24)8-10-14)25-12(2)18(26-20)15-5-4-6-16(22)17(15)23;1-3-21-14(20)12-13(17)18-7(2)11(19-12)8-5-4-6-9(15)10(8)16;9-5-6-1-3-7(4-2-6)11-8-10;/h4-10H,3,11,24H2,1-2H3;4-6H,3H2,1-2H3;1-4,10H,5,9H2;1H
InChIKeyYUVISHNHHCJJRI-UHFFFAOYSA-N
XLogP10.12
TPSA185.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.35
LogP ≤ 510.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163489134?
The IUPAC name of CID 163489134 (CID 163489134) is not available.
What is the SMILES notation for CID 163489134?
The canonical SMILES for CID 163489134 is CCOC(=O)c1nc(-c2cccc(Cl)c2Cl)c(C)nc1-c1ccc(CN)cc1.CCOC(=O)c1nc(-c2cccc(Cl)c2Cl)c(C)nc1Cl.Cl.NCc1ccc(O[B]O)cc1.
What is the InChIKey of CID 163489134?
The InChIKey is YUVISHNHHCJJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2.C14H11Cl3N2O2.C7H9BNO2.ClH/c1-3-28-21(27)20-19(14-9-7-13(11-24)8-10-14)25-12(2)18(26-20)15-5-4-6-16(22)17(15)23;1-3-21-14(20)12-13(17)18-7(2)11(19-12)8-5-4-6-9(15)10(8)16;9-5-6-1-3-7(4-2-6)11-8-10;/h4-10H,3,11,24H2,1-2H3;4-6H,3H2,1-2H3;1-4,10H,5,9H2;1H.
What are the key properties of CID 163489134?
CID 163489134 has a molecular weight of 948.35 g/mol, XLogP of 10.12, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163489134 is sourced from PubChem (CID 163489134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).