CID 162253129

C103H152Cl2N32O13Se — CID 162253129

About CID 162253129

CID 162253129 (PubChem CID 162253129) has the molecular formula C103H152Cl2N32O13Se and a molecular weight of 2199.44 g/mol.

Molecular Properties

• Compound Name: CID 162253129
• PubChem CID: 162253129
• Molecular Formula: C103H152Cl2N32O13Se
• Molecular Weight: 2199.44 g/mol
• Exact Mass: 2198.09
• IUPAC Name: —
• SMILES: C.C.C.C.CC.CC(=O)Cl.CC(=O)Nc1cc(C)cc2ccc(C)nc12.CC(=O)Nc1cc(C)cc2ccc(C=O)nc12.CC(=O)Nc1cc(C)cc2ccc(CNCCN(C)C)nc12.CC=O.CCO.CN(C)CCN.Cc1cc(N)c2nc(C)ccc2c1.Cc1cc(N)c2nc(CNCCN(C)C)ccc2c1.Cc1cc([N+](=O)[O-])c2nc(C)ccc2c1.Cc1ccc(N)c([N+](=O)[O-])c1.O=[Se]=O.[2H][3H].[H]/N=N/N=N/N=N/N=N/N=N/N=NCl
• InChI: InChI=1S/C17H24N4O.C15H22N4.C13H12N2O2.C13H14N2O.C11H10N2O2.C11H12N2.C7H8N2O2.C4H12N2.C2H3ClO.C2H6O.C2H4O.C2H6.4CH4.ClHN12.O2Se.H2/c1-12-9-14-5-6-15(11-18-7-8-21(3)4)20-17(14)16(10-12)19-13(2)22;1-11-8-12-4-5-13(10-17-6-7-19(2)3)18-15(12)14(16)9-11;1-8-5-10-3-4-11(7-16)15-13(10)12(6-8)14-9(2)17;1-8-6-11-5-4-9(2)14-13(11)12(7-8)15-10(3)16;1-7-5-9-4-3-8(2)12-11(9)10(6-7)13(14)15;1-7-5-9-4-3-8(2)13-11(9)10(12)6-7;1-5-2-3-6(8)7(4-5)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;/h5-6,9-10,18H,7-8,11H2,1-4H3,(H,19,22);4-5,8-9,17H,6-7,10,16H2,1-3H3;3-7H,1-2H3,(H,14,17);4-7H,1-3H3,(H,15,16);3-6H,1-2H3;3-6H,12H2,1-2H3;2-4H,8H2,1H3;3-5H2,1-2H3;1H3;3H,2H2,1H3;2H,1H3;1-2H3;4*1H4;2H;;1H/b;;;;;;;;;;;;;;;;4-2+,5-3?,8-6+,9-7+,12-10+,13-11+;;/i;;;;;;;;;;;;;;;;;;1+2D
• InChIKey: ZYGAMGANUWWMGF-SLMIMIJKSA-N
• XLogP: 22.42
• TPSA: 654.17 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2199.44
LogP ≤ 5	22.42
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

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 162253129?

The IUPAC name of CID 162253129 (CID 162253129) is not available.

What is the SMILES notation for CID 162253129?

The canonical SMILES for CID 162253129 is C.C.C.C.CC.CC(=O)Cl.CC(=O)Nc1cc(C)cc2ccc(C)nc12.CC(=O)Nc1cc(C)cc2ccc(C=O)nc12.CC(=O)Nc1cc(C)cc2ccc(CNCCN(C)C)nc12.CC=O.CCO.CN(C)CCN.Cc1cc(N)c2nc(C)ccc2c1.Cc1cc(N)c2nc(CNCCN(C)C)ccc2c1.Cc1cc([N+](=O)[O-])c2nc(C)ccc2c1.Cc1ccc(N)c([N+](=O)[O-])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 162253129?

The InChIKey is ZYGAMGANUWWMGF-SLMIMIJKSA-N. The full InChI is InChI=1S/C17H24N4O.C15H22N4.C13H12N2O2.C13H14N2O.C11H10N2O2.C11H12N2.C7H8N2O2.C4H12N2.C2H3ClO.C2H6O.C2H4O.C2H6.4CH4.ClHN12.O2Se.H2/c1-12-9-14-5-6-15(11-18-7-8-21(3)4)20-17(14)16(10-12)19-13(2)22;1-11-8-12-4-5-13(10-17-6-7-19(2)3)18-15(12)14(16)9-11;1-8-5-10-3-4-11(7-16)15-13(10)12(6-8)14-9(2)17;1-8-6-11-5-4-9(2)14-13(11)12(7-8)15-10(3)16;1-7-5-9-4-3-8(2)12-11(9)10(6-7)13(14)15;1-7-5-9-4-3-8(2)13-11(9)10(12)6-7;1-5-2-3-6(8)7(4-5)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;/h5-6,9-10,18H,7-8,11H2,1-4H3,(H,19,22);4-5,8-9,17H,6-7,10,16H2,1-3H3;3-7H,1-2H3,(H,14,17);4-7H,1-3H3,(H,15,16);3-6H,1-2H3;3-6H,12H2,1-2H3;2-4H,8H2,1H3;3-5H2,1-2H3;1H3;3H,2H2,1H3;2H,1H3;1-2H3;4*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 162253129?

CID 162253129 has a molecular weight of 2199.44 g/mol, XLogP of 22.42, 23 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162253129 is sourced from PubChem (CID 162253129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).