CID 161290021

C93H110Cl16N28O12Se — CID 161290021

IUPAC—
SMILESC.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)CCCNCc1ccc2c(Cl)cc(Cl)c(N)c2n1.CN(C)CCN.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/C15H20Cl2N4.C14H10Cl2N2O3.C14H12Cl2N2O2.C10H6Cl2N2O2.C10H8Cl2N2.C10H7Cl2N.C6H5Cl2N.C4H12N2.C2H3ClO.C2H6O.C2H4O.C2H6.2CH4.ClHN12.O2Se.H2/c1-21(2)7-3-6-19-9-10-4-5-11-12(16)8-13(17)14(18)15(11)20-10;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;/h4-5,8,19H,3,6-7,9,18H2,1-2H3;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;2*1H4;2H;;1H/b;;;;;;;;;;;;;;4-2+,5-3?,8-6+,9-7+,12-10+,13-11+;;/i;;;;;;;;;;;;;;;;1+2D
InChIKeyVGFMNBFQMJRREH-XZYSUUMPSA-N
MW2461.31 g/mol
LogP29.20
Rot. Bonds17

About CID 161290021

CID 161290021 (PubChem CID 161290021) has the molecular formula C93H110Cl16N28O12Se and a molecular weight of 2461.31 g/mol.

Molecular Properties

Compound NameCID 161290021
PubChem CID161290021
Molecular FormulaC93H110Cl16N28O12Se
Molecular Weight2461.31 g/mol
Exact Mass2453.32
IUPAC Name—
SMILESC.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)CCCNCc1ccc2c(Cl)cc(Cl)c(N)c2n1.CN(C)CCN.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/C15H20Cl2N4.C14H10Cl2N2O3.C14H12Cl2N2O2.C10H6Cl2N2O2.C10H8Cl2N2.C10H7Cl2N.C6H5Cl2N.C4H12N2.C2H3ClO.C2H6O.C2H4O.C2H6.2CH4.ClHN12.O2Se.H2/c1-21(2)7-3-6-19-9-10-4-5-11-12(16)8-13(17)14(18)15(11)20-10;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;/h4-5,8,19H,3,6-7,9,18H2,1-2H3;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;2*1H4;2H;;1H/b;;;;;;;;;;;;;;4-2+,5-3?,8-6+,9-7+,12-10+,13-11+;;/i;;;;;;;;;;;;;;;;1+2D
InChIKeyVGFMNBFQMJRREH-XZYSUUMPSA-N
XLogP29.20
TPSA583.22 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds17
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002461.31
LogP ≤ 529.20
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 161290021?
The IUPAC name of CID 161290021 (CID 161290021) is not available.
What is the SMILES notation for CID 161290021?
The canonical SMILES for CID 161290021 is 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)CCCNCc1ccc2c(Cl)cc(Cl)c(N)c2n1.CN(C)CCN.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 161290021?
The InChIKey is VGFMNBFQMJRREH-XZYSUUMPSA-N. The full InChI is InChI=1S/C15H20Cl2N4.C14H10Cl2N2O3.C14H12Cl2N2O2.C10H6Cl2N2O2.C10H8Cl2N2.C10H7Cl2N.C6H5Cl2N.C4H12N2.C2H3ClO.C2H6O.C2H4O.C2H6.2CH4.ClHN12.O2Se.H2/c1-21(2)7-3-6-19-9-10-4-5-11-12(16)8-13(17)14(18)15(11)20-10;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;/h4-5,8,19H,3,6-7,9,18H2,1-2H3;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;2*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 161290021?
CID 161290021 has a molecular weight of 2461.31 g/mol, XLogP of 29.20, 17 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161290021 is sourced from PubChem (CID 161290021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).