CID 162177060

C76H72BCl13K2N19NaO13PS — CID 162177060

IUPAC—
SMILESC.C.C.C.C.C.O=C1[N-]C(=O)c2ccccc21.O=CO.O=P(Cl)(Cl)Cl.O=S(Cl)Cl.[B].[C-]#[N+]c1ccc(Cl)c(C(=O)OCC)n1.[C-]#[N+]c1ccc(Cl)c(CCl)n1.[C-]#[N+]c1ccc(Cl)c(CN)n1.[C-]#[N+]c1ccc(Cl)c(CN2C(=O)c3ccccc3C2=O)n1.[C-]#[N+]c1ccc(Cl)c(CNC=O)n1.[C-]#[N+]c1ccc(Cl)c(CO)n1.[C-]#[N+]c1ccc(Cl)c2cncn12.[H-].[K+].[K+].[Na+].[OH-]
InChIInChI=1S/C15H8ClN3O2.C9H7ClN2O2.C8H6ClN3O.C8H4ClN3.C8H5NO2.C7H4Cl2N2.C7H6ClN3.C7H5ClN2O.CH2O2.6CH4.B.Cl3OP.Cl2OS.2K.Na.H2O.H/c1-17-13-7-6-11(16)12(18-13)8-19-14(20)9-4-2-3-5-10(9)15(19)21;1-3-14-9(13)8-6(10)4-5-7(11-2)12-8;1-10-8-3-2-6(9)7(12-8)4-11-5-13;1-10-8-3-2-6(9)7-4-11-5-12(7)8;10-7-5-3-1-2-4-6(5)8(11)9-7;1-10-7-3-2-5(9)6(4-8)11-7;1-10-7-3-2-5(8)6(4-9)11-7;1-9-7-3-2-5(8)6(4-11)10-7;2-1-3;;;;;;;;1-5(2,3)4;1-4(2)3;;;;;/h2-7H,8H2;4-5H,3H2,1H3;2-3,5H,4H2,(H,11,13);2-5H;1-4H,(H,9,10,11);2-3H,4H2;2-3H,4,9H2;2-3,11H,4H2;1H,(H,2,3);6*1H4;;;;;;;1H2;/q;;;;;;;;;;;;;;;;;;3*+1;;-1/p-2
InChIKeyWRZONVAPDKCHAM-UHFFFAOYSA-L
MW2095.46 g/mol
LogP15.45
Rot. Bonds10

About CID 162177060

CID 162177060 (PubChem CID 162177060) has the molecular formula C76H72BCl13K2N19NaO13PS and a molecular weight of 2095.46 g/mol.

Molecular Properties

Compound NameCID 162177060
PubChem CID162177060
Molecular FormulaC76H72BCl13K2N19NaO13PS
Molecular Weight2095.46 g/mol
Exact Mass2088.02
IUPAC Name—
SMILESC.C.C.C.C.C.O=C1[N-]C(=O)c2ccccc21.O=CO.O=P(Cl)(Cl)Cl.O=S(Cl)Cl.[B].[C-]#[N+]c1ccc(Cl)c(C(=O)OCC)n1.[C-]#[N+]c1ccc(Cl)c(CCl)n1.[C-]#[N+]c1ccc(Cl)c(CN)n1.[C-]#[N+]c1ccc(Cl)c(CN2C(=O)c3ccccc3C2=O)n1.[C-]#[N+]c1ccc(Cl)c(CNC=O)n1.[C-]#[N+]c1ccc(Cl)c(CO)n1.[C-]#[N+]c1ccc(Cl)c2cncn12.[H-].[K+].[K+].[Na+].[OH-]
InChIInChI=1S/C15H8ClN3O2.C9H7ClN2O2.C8H6ClN3O.C8H4ClN3.C8H5NO2.C7H4Cl2N2.C7H6ClN3.C7H5ClN2O.CH2O2.6CH4.B.Cl3OP.Cl2OS.2K.Na.H2O.H/c1-17-13-7-6-11(16)12(18-13)8-19-14(20)9-4-2-3-5-10(9)15(19)21;1-3-14-9(13)8-6(10)4-5-7(11-2)12-8;1-10-8-3-2-6(9)7(12-8)4-11-5-13;1-10-8-3-2-6(9)7-4-11-5-12(7)8;10-7-5-3-1-2-4-6(5)8(11)9-7;1-10-7-3-2-5(9)6(4-8)11-7;1-10-7-3-2-5(8)6(4-9)11-7;1-9-7-3-2-5(8)6(4-11)10-7;2-1-3;;;;;;;;1-5(2,3)4;1-4(2)3;;;;;/h2-7H,8H2;4-5H,3H2,1H3;2-3,5H,4H2,(H,11,13);2-5H;1-4H,(H,9,10,11);2-3H,4H2;2-3H,4,9H2;2-3,11H,4H2;1H,(H,2,3);6*1H4;;;;;;;1H2;/q;;;;;;;;;;;;;;;;;;3*+1;;-1/p-2
InChIKeyWRZONVAPDKCHAM-UHFFFAOYSA-L
XLogP15.45
TPSA413.87 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002095.46
LogP ≤ 515.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 162177060 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 162177060?
The IUPAC name of CID 162177060 (CID 162177060) is not available.
What is the SMILES notation for CID 162177060?
The canonical SMILES for CID 162177060 is C.C.C.C.C.C.O=C1[N-]C(=O)c2ccccc21.O=CO.O=P(Cl)(Cl)Cl.O=S(Cl)Cl.[B].[C-]#[N+]c1ccc(Cl)c(C(=O)OCC)n1.[C-]#[N+]c1ccc(Cl)c(CCl)n1.[C-]#[N+]c1ccc(Cl)c(CN)n1.[C-]#[N+]c1ccc(Cl)c(CN2C(=O)c3ccccc3C2=O)n1.[C-]#[N+]c1ccc(Cl)c(CNC=O)n1.[C-]#[N+]c1ccc(Cl)c(CO)n1.[C-]#[N+]c1ccc(Cl)c2cncn12.[H-].[K+].[K+].[Na+].[OH-].
What is the InChIKey of CID 162177060?
The InChIKey is WRZONVAPDKCHAM-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H8ClN3O2.C9H7ClN2O2.C8H6ClN3O.C8H4ClN3.C8H5NO2.C7H4Cl2N2.C7H6ClN3.C7H5ClN2O.CH2O2.6CH4.B.Cl3OP.Cl2OS.2K.Na.H2O.H/c1-17-13-7-6-11(16)12(18-13)8-19-14(20)9-4-2-3-5-10(9)15(19)21;1-3-14-9(13)8-6(10)4-5-7(11-2)12-8;1-10-8-3-2-6(9)7(12-8)4-11-5-13;1-10-8-3-2-6(9)7-4-11-5-12(7)8;10-7-5-3-1-2-4-6(5)8(11)9-7;1-10-7-3-2-5(9)6(4-8)11-7;1-10-7-3-2-5(8)6(4-9)11-7;1-9-7-3-2-5(8)6(4-11)10-7;2-1-3;;;;;;;;1-5(2,3)4;1-4(2)3;;;;;/h2-7H,8H2;4-5H,3H2,1H3;2-3,5H,4H2,(H,11,13);2-5H;1-4H,(H,9,10,11);2-3H,4H2;2-3H,4,9H2;2-3,11H,4H2;1H,(H,2,3);6*1H4;;;;;;;1H2;/q;;;;;;;;;;;;;;;;;;3*+1;;-1/p-2.
What are the key properties of CID 162177060?
CID 162177060 has a molecular weight of 2095.46 g/mol, XLogP of 15.45, 10 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162177060 is sourced from PubChem (CID 162177060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).