CID 161187658

C110H152ClF7N32O20Se — CID 161187658

IUPAC—
SMILESC.CC.CC(C)(C)OC(=O)Nc1cc(F)cc2ccc(C=O)nc12.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC=O.CCO.CN(C)CCN.CN(C)CCNCc1ccc2cc(F)cc(N)c2n1.CN(C)CCNCc1ccc2cc(F)cc(NC(=O)OC(C)(C)C)c2n1.Cc1ccc2cc(F)cc(N)c2n1.Cc1ccc2cc(F)cc(NC(=O)OC(C)(C)C)c2n1.Cc1ccc2cc(F)cc([N+](=O)[O-])c2n1.Nc1ccc(F)cc1[N+](=O)[O-].O=[Se]=O.[2H][3H].[H]/N=N/N=N/N=N/N=N/N=N/N=NCl
InChIInChI=1S/C19H27FN4O2.C15H15FN2O3.C15H17FN2O2.C14H19FN4.C10H7FN2O2.C10H9FN2.C10H18O5.C6H5FN2O2.C4H12N2.C2H6O.C2H4O.C2H6.CH4.ClHN12.O2Se.H2/c1-19(2,3)26-18(25)23-16-11-14(20)10-13-6-7-15(22-17(13)16)12-21-8-9-24(4)5;1-15(2,3)21-14(20)18-12-7-10(16)6-9-4-5-11(8-19)17-13(9)12;1-9-5-6-10-7-11(16)8-12(13(10)17-9)18-14(19)20-15(2,3)4;1-19(2)6-5-17-9-12-4-3-10-7-11(15)8-13(16)14(10)18-12;1-6-2-3-7-4-8(11)5-9(13(14)15)10(7)12-6;1-6-2-3-7-4-8(11)5-9(12)10(7)13-6;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;7-4-1-2-5(8)6(3-4)9(10)11;1-6(2)4-3-5;2*1-2-3;1-2;;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-2;/h6-7,10-11,21H,8-9,12H2,1-5H3,(H,23,25);4-8H,1-3H3,(H,18,20);5-8H,1-4H3,(H,18,19);3-4,7-8,17H,5-6,9,16H2,1-2H3;2-5H,1H3;2-5H,12H2,1H3;1-6H3;1-3H,8H2;3-5H2,1-2H3;3H,2H2,1H3;2H,1H3;1-2H3;1H4;2H;;1H/b;;;;;;;;;;;;;4-2+,5-3?,8-6+,9-7+,12-10+,13-11+;;/i;;;;;;;;;;;;;;;1+2D
InChIKeyUTHJEFANHCCNQI-XLNGEARBSA-N
MW2493.04 g/mol
LogP25.59
Rot. Bonds23

About CID 161187658

CID 161187658 (PubChem CID 161187658) has the molecular formula C110H152ClF7N32O20Se and a molecular weight of 2493.04 g/mol.

Molecular Properties

Compound NameCID 161187658
PubChem CID161187658
Molecular FormulaC110H152ClF7N32O20Se
Molecular Weight2493.04 g/mol
Exact Mass2492.07
IUPAC Name—
SMILESC.CC.CC(C)(C)OC(=O)Nc1cc(F)cc2ccc(C=O)nc12.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC=O.CCO.CN(C)CCN.CN(C)CCNCc1ccc2cc(F)cc(N)c2n1.CN(C)CCNCc1ccc2cc(F)cc(NC(=O)OC(C)(C)C)c2n1.Cc1ccc2cc(F)cc(N)c2n1.Cc1ccc2cc(F)cc(NC(=O)OC(C)(C)C)c2n1.Cc1ccc2cc(F)cc([N+](=O)[O-])c2n1.Nc1ccc(F)cc1[N+](=O)[O-].O=[Se]=O.[2H][3H].[H]/N=N/N=N/N=N/N=N/N=N/N=NCl
InChIInChI=1S/C19H27FN4O2.C15H15FN2O3.C15H17FN2O2.C14H19FN4.C10H7FN2O2.C10H9FN2.C10H18O5.C6H5FN2O2.C4H12N2.C2H6O.C2H4O.C2H6.CH4.ClHN12.O2Se.H2/c1-19(2,3)26-18(25)23-16-11-14(20)10-13-6-7-15(22-17(13)16)12-21-8-9-24(4)5;1-15(2,3)21-14(20)18-12-7-10(16)6-9-4-5-11(8-19)17-13(9)12;1-9-5-6-10-7-11(16)8-12(13(10)17-9)18-14(19)20-15(2,3)4;1-19(2)6-5-17-9-12-4-3-10-7-11(15)8-13(16)14(10)18-12;1-6-2-3-7-4-8(11)5-9(13(14)15)10(7)12-6;1-6-2-3-7-4-8(11)5-9(12)10(7)13-6;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;7-4-1-2-5(8)6(3-4)9(10)11;1-6(2)4-3-5;2*1-2-3;1-2;;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-2;/h6-7,10-11,21H,8-9,12H2,1-5H3,(H,23,25);4-8H,1-3H3,(H,18,20);5-8H,1-4H3,(H,18,19);3-4,7-8,17H,5-6,9,16H2,1-2H3;2-5H,1H3;2-5H,12H2,1H3;1-6H3;1-3H,8H2;3-5H2,1-2H3;3H,2H2,1H3;2H,1H3;1-2H3;1H4;2H;;1H/b;;;;;;;;;;;;;4-2+,5-3?,8-6+,9-7+,12-10+,13-11+;;/i;;;;;;;;;;;;;;;1+2D
InChIKeyUTHJEFANHCCNQI-XLNGEARBSA-N
XLogP25.59
TPSA726.62 Ų
H-Bond Donors11
H-Bond Acceptors37
Rotatable Bonds23
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002493.04
LogP ≤ 525.59
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 161187658?
The IUPAC name of CID 161187658 (CID 161187658) is not available.
What is the SMILES notation for CID 161187658?
The canonical SMILES for CID 161187658 is C.CC.CC(C)(C)OC(=O)Nc1cc(F)cc2ccc(C=O)nc12.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC=O.CCO.CN(C)CCN.CN(C)CCNCc1ccc2cc(F)cc(N)c2n1.CN(C)CCNCc1ccc2cc(F)cc(NC(=O)OC(C)(C)C)c2n1.Cc1ccc2cc(F)cc(N)c2n1.Cc1ccc2cc(F)cc(NC(=O)OC(C)(C)C)c2n1.Cc1ccc2cc(F)cc([N+](=O)[O-])c2n1.Nc1ccc(F)cc1[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 161187658?
The InChIKey is UTHJEFANHCCNQI-XLNGEARBSA-N. The full InChI is InChI=1S/C19H27FN4O2.C15H15FN2O3.C15H17FN2O2.C14H19FN4.C10H7FN2O2.C10H9FN2.C10H18O5.C6H5FN2O2.C4H12N2.C2H6O.C2H4O.C2H6.CH4.ClHN12.O2Se.H2/c1-19(2,3)26-18(25)23-16-11-14(20)10-13-6-7-15(22-17(13)16)12-21-8-9-24(4)5;1-15(2,3)21-14(20)18-12-7-10(16)6-9-4-5-11(8-19)17-13(9)12;1-9-5-6-10-7-11(16)8-12(13(10)17-9)18-14(19)20-15(2,3)4;1-19(2)6-5-17-9-12-4-3-10-7-11(15)8-13(16)14(10)18-12;1-6-2-3-7-4-8(11)5-9(13(14)15)10(7)12-6;1-6-2-3-7-4-8(11)5-9(12)10(7)13-6;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;7-4-1-2-5(8)6(3-4)9(10)11;1-6(2)4-3-5;2*1-2-3;1-2;;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-2;/h6-7,10-11,21H,8-9,12H2,1-5H3,(H,23,25);4-8H,1-3H3,(H,18,20);5-8H,1-4H3,(H,18,19);3-4,7-8,17H,5-6,9,16H2,1-2H3;2-5H,1H3;2-5H,12H2,1H3;1-6H3;1-3H,8H2;3-5H2,1-2H3;3H,2H2,1H3;2H,1H3;1-2H3;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 161187658?
CID 161187658 has a molecular weight of 2493.04 g/mol, XLogP of 25.59, 23 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161187658 is sourced from PubChem (CID 161187658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).