CID 161113513

C98H133Cl9N32O14Se — CID 161113513

About CID 161113513

CID 161113513 (PubChem CID 161113513) has the molecular formula C98H133Cl9N32O14Se and a molecular weight of 2384.40 g/mol.

Molecular Properties

• Compound Name: CID 161113513
• PubChem CID: 161113513
• Molecular Formula: C98H133Cl9N32O14Se
• Molecular Weight: 2384.40 g/mol
• Exact Mass: 2379.72
• IUPAC Name: —
• SMILES: C.C.C.CC.CC(=O)Cl.CC(=O)Nc1c(Cl)ccc2ccc(C)nc12.CC(=O)Nc1c(Cl)ccc2ccc(C=O)nc12.CC=O.CCO.CN(C)CCN.CN(C)CCNCc1ccc2ccc(Cl)c(N)c2n1.CN(C)CCNCc1ccc2ccc(Cl)c(NC(=O)OC(C)(C)C)c2n1.Cc1ccc2ccc(Cl)c(N)c2n1.Cc1ccc2ccc(Cl)c([N+](=O)[O-])c2n1.Nc1cccc(Cl)c1[N+](=O)[O-].O=[Se]=O.[2H][3H].[H]/N=N/N=N/N=N/N=N/N=N/N=NCl
• InChI: InChI=1S/C19H27ClN4O2.C14H19ClN4.C12H9ClN2O2.C12H11ClN2O.C10H7ClN2O2.C10H9ClN2.C6H5ClN2O2.C4H12N2.C2H3ClO.C2H6O.C2H4O.C2H6.3CH4.ClHN12.O2Se.H2/c1-19(2,3)26-18(25)23-17-15(20)9-7-13-6-8-14(22-16(13)17)12-21-10-11-24(4)5;1-19(2)8-7-17-9-11-5-3-10-4-6-12(15)13(16)14(10)18-11;1-7(17)14-12-10(13)5-3-8-2-4-9(6-16)15-11(8)12;1-7-3-4-9-5-6-10(13)12(11(9)14-7)15-8(2)16;1-6-2-3-7-4-5-8(11)10(13(14)15)9(7)12-6;1-6-2-3-7-4-5-8(11)9(12)10(7)13-6;7-4-2-1-3-5(8)6(4)9(10)11;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;/h6-9,21H,10-12H2,1-5H3,(H,23,25);3-6,17H,7-9,16H2,1-2H3;2-6H,1H3,(H,14,17);3-6H,1-2H3,(H,15,16);2-5H,1H3;2-5H,12H2,1H3;1-3H,8H2;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
• InChIKey: UJZWVZZMCFMVAG-BMVWHGTASA-N
• XLogP: 25.59
• TPSA: 663.40 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2384.40
LogP ≤ 5	25.59
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

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'}

Frequently Asked Questions

What is the IUPAC name of CID 161113513?

The IUPAC name of CID 161113513 (CID 161113513) is not available.

What is the SMILES notation for CID 161113513?

The canonical SMILES for CID 161113513 is C.C.C.CC.CC(=O)Cl.CC(=O)Nc1c(Cl)ccc2ccc(C)nc12.CC(=O)Nc1c(Cl)ccc2ccc(C=O)nc12.CC=O.CCO.CN(C)CCN.CN(C)CCNCc1ccc2ccc(Cl)c(N)c2n1.CN(C)CCNCc1ccc2ccc(Cl)c(NC(=O)OC(C)(C)C)c2n1.Cc1ccc2ccc(Cl)c(N)c2n1.Cc1ccc2ccc(Cl)c([N+](=O)[O-])c2n1.Nc1cccc(Cl)c1[N+](=O)[O-].O=[Se]=O.[2H][3H].[H]/N=N/N=N/N=N/N=N/N=N/N=NCl.

What is the InChIKey of CID 161113513?

The InChIKey is UJZWVZZMCFMVAG-BMVWHGTASA-N. The full InChI is InChI=1S/C19H27ClN4O2.C14H19ClN4.C12H9ClN2O2.C12H11ClN2O.C10H7ClN2O2.C10H9ClN2.C6H5ClN2O2.C4H12N2.C2H3ClO.C2H6O.C2H4O.C2H6.3CH4.ClHN12.O2Se.H2/c1-19(2,3)26-18(25)23-17-15(20)9-7-13-6-8-14(22-16(13)17)12-21-10-11-24(4)5;1-19(2)8-7-17-9-11-5-3-10-4-6-12(15)13(16)14(10)18-11;1-7(17)14-12-10(13)5-3-8-2-4-9(6-16)15-11(8)12;1-7-3-4-9-5-6-10(13)12(11(9)14-7)15-8(2)16;1-6-2-3-7-4-5-8(11)10(13(14)15)9(7)12-6;1-6-2-3-7-4-5-8(11)9(12)10(7)13-6;7-4-2-1-3-5(8)6(4)9(10)11;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;/h6-9,21H,10-12H2,1-5H3,(H,23,25);3-6,17H,7-9,16H2,1-2H3;2-6H,1H3,(H,14,17);3-6H,1-2H3,(H,15,16);2-5H,1H3;2-5H,12H2,1H3;1-3H,8H2;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 161113513?

CID 161113513 has a molecular weight of 2384.40 g/mol, XLogP of 25.59, 23 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161113513 is sourced from PubChem (CID 161113513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).