CID 159997196

C93H112Cl16N28O12Se — CID 159997196

IUPAC—
SMILESC.C.C.CC.CC(=O)Cl.CC(=O)N(C(C)=O)c1c(Cl)cc(Cl)c2ccc(C)nc12.CC(=O)N(C(C)=O)c1c(Cl)cc(Cl)c2ccc(C=O)nc12.CC=O.CCO.CN(C)CCN.CN(C)CCNCc1ccc2c(Cl)cc(Cl)c(N)c2n1.Cc1ccc2c(Cl)cc(Cl)c(N)c2n1.Cc1ccc2c(Cl)cc(Cl)c([N+](=O)[O-])c2n1.Cc1ccc2c(Cl)cc(Cl)cc2n1.Nc1cc(Cl)cc(Cl)c1.O=[Se]=O.[2H][3H].[H]/N=N/N=N/N=N/N=N/N=N/N=NCl
InChIInChI=1S/C14H18Cl2N4.C14H10Cl2N2O3.C14H12Cl2N2O2.C10H6Cl2N2O2.C10H8Cl2N2.C10H7Cl2N.C6H5Cl2N.C4H12N2.C2H3ClO.C2H6O.C2H4O.C2H6.3CH4.ClHN12.O2Se.H2/c1-20(2)6-5-18-8-9-3-4-10-11(15)7-12(16)13(17)14(10)19-9;1-7(20)18(8(2)21)14-12(16)5-11(15)10-4-3-9(6-19)17-13(10)14;1-7-4-5-10-11(15)6-12(16)14(13(10)17-7)18(8(2)19)9(3)20;1-5-2-3-6-7(11)4-8(12)10(14(15)16)9(6)13-5;1-5-2-3-6-7(11)4-8(12)9(13)10(6)14-5;1-6-2-3-8-9(12)4-7(11)5-10(8)13-6;7-4-1-5(8)3-6(9)2-4;1-6(2)4-3-5;1-2(3)4;2*1-2-3;1-2;;;;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-2;/h3-4,7,18H,5-6,8,17H2,1-2H3;3-6H,1-2H3;4-6H,1-3H3;2-4H,1H3;2-4H,13H2,1H3;2-5H,1H3;1-3H,9H2;3-5H2,1-2H3;1H3;3H,2H2,1H3;2H,1H3;1-2H3;3*1H4;2H;;1H/b;;;;;;;;;;;;;;;4-2+,5-3?,8-6+,9-7+,12-10+,13-11+;;/i;;;;;;;;;;;;;;;;;1+2D
InChIKeyOHROMKTVFNRSSL-BMVWHGTASA-N
MW2463.33 g/mol
LogP29.45
Rot. Bonds16

About CID 159997196

CID 159997196 (PubChem CID 159997196) has the molecular formula C93H112Cl16N28O12Se and a molecular weight of 2463.33 g/mol.

Molecular Properties

Compound NameCID 159997196
PubChem CID159997196
Molecular FormulaC93H112Cl16N28O12Se
Molecular Weight2463.33 g/mol
Exact Mass2455.33
IUPAC Name—
SMILESC.C.C.CC.CC(=O)Cl.CC(=O)N(C(C)=O)c1c(Cl)cc(Cl)c2ccc(C)nc12.CC(=O)N(C(C)=O)c1c(Cl)cc(Cl)c2ccc(C=O)nc12.CC=O.CCO.CN(C)CCN.CN(C)CCNCc1ccc2c(Cl)cc(Cl)c(N)c2n1.Cc1ccc2c(Cl)cc(Cl)c(N)c2n1.Cc1ccc2c(Cl)cc(Cl)c([N+](=O)[O-])c2n1.Cc1ccc2c(Cl)cc(Cl)cc2n1.Nc1cc(Cl)cc(Cl)c1.O=[Se]=O.[2H][3H].[H]/N=N/N=N/N=N/N=N/N=N/N=NCl
InChIInChI=1S/C14H18Cl2N4.C14H10Cl2N2O3.C14H12Cl2N2O2.C10H6Cl2N2O2.C10H8Cl2N2.C10H7Cl2N.C6H5Cl2N.C4H12N2.C2H3ClO.C2H6O.C2H4O.C2H6.3CH4.ClHN12.O2Se.H2/c1-20(2)6-5-18-8-9-3-4-10-11(15)7-12(16)13(17)14(10)19-9;1-7(20)18(8(2)21)14-12(16)5-11(15)10-4-3-9(6-19)17-13(10)14;1-7-4-5-10-11(15)6-12(16)14(13(10)17-7)18(8(2)19)9(3)20;1-5-2-3-6-7(11)4-8(12)10(14(15)16)9(6)13-5;1-5-2-3-6-7(11)4-8(12)9(13)10(6)14-5;1-6-2-3-8-9(12)4-7(11)5-10(8)13-6;7-4-1-5(8)3-6(9)2-4;1-6(2)4-3-5;1-2(3)4;2*1-2-3;1-2;;;;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-2;/h3-4,7,18H,5-6,8,17H2,1-2H3;3-6H,1-2H3;4-6H,1-3H3;2-4H,1H3;2-4H,13H2,1H3;2-5H,1H3;1-3H,9H2;3-5H2,1-2H3;1H3;3H,2H2,1H3;2H,1H3;1-2H3;3*1H4;2H;;1H/b;;;;;;;;;;;;;;;4-2+,5-3?,8-6+,9-7+,12-10+,13-11+;;/i;;;;;;;;;;;;;;;;;1+2D
InChIKeyOHROMKTVFNRSSL-BMVWHGTASA-N
XLogP29.45
TPSA583.22 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002463.33
LogP ≤ 529.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159997196?
The IUPAC name of CID 159997196 (CID 159997196) is not available.
What is the SMILES notation for CID 159997196?
The canonical SMILES for CID 159997196 is C.C.C.CC.CC(=O)Cl.CC(=O)N(C(C)=O)c1c(Cl)cc(Cl)c2ccc(C)nc12.CC(=O)N(C(C)=O)c1c(Cl)cc(Cl)c2ccc(C=O)nc12.CC=O.CCO.CN(C)CCN.CN(C)CCNCc1ccc2c(Cl)cc(Cl)c(N)c2n1.Cc1ccc2c(Cl)cc(Cl)c(N)c2n1.Cc1ccc2c(Cl)cc(Cl)c([N+](=O)[O-])c2n1.Cc1ccc2c(Cl)cc(Cl)cc2n1.Nc1cc(Cl)cc(Cl)c1.O=[Se]=O.[2H][3H].[H]/N=N/N=N/N=N/N=N/N=N/N=NCl.
What is the InChIKey of CID 159997196?
The InChIKey is OHROMKTVFNRSSL-BMVWHGTASA-N. The full InChI is InChI=1S/C14H18Cl2N4.C14H10Cl2N2O3.C14H12Cl2N2O2.C10H6Cl2N2O2.C10H8Cl2N2.C10H7Cl2N.C6H5Cl2N.C4H12N2.C2H3ClO.C2H6O.C2H4O.C2H6.3CH4.ClHN12.O2Se.H2/c1-20(2)6-5-18-8-9-3-4-10-11(15)7-12(16)13(17)14(10)19-9;1-7(20)18(8(2)21)14-12(16)5-11(15)10-4-3-9(6-19)17-13(10)14;1-7-4-5-10-11(15)6-12(16)14(13(10)17-7)18(8(2)19)9(3)20;1-5-2-3-6-7(11)4-8(12)10(14(15)16)9(6)13-5;1-5-2-3-6-7(11)4-8(12)9(13)10(6)14-5;1-6-2-3-8-9(12)4-7(11)5-10(8)13-6;7-4-1-5(8)3-6(9)2-4;1-6(2)4-3-5;1-2(3)4;2*1-2-3;1-2;;;;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-2;/h3-4,7,18H,5-6,8,17H2,1-2H3;3-6H,1-2H3;4-6H,1-3H3;2-4H,1H3;2-4H,13H2,1H3;2-5H,1H3;1-3H,9H2;3-5H2,1-2H3;1H3;3H,2H2,1H3;2H,1H3;1-2H3;3*1H4;2H;;1H/b;;;;;;;;;;;;;;;4-2+,5-3?,8-6+,9-7+,12-10+,13-11+;;/i;;;;;;;;;;;;;;;;;1+2D.
What are the key properties of CID 159997196?
CID 159997196 has a molecular weight of 2463.33 g/mol, XLogP of 29.45, 16 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159997196 is sourced from PubChem (CID 159997196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).