CID 163986121

C67H111Br2ClF2IN13O20S5 — CID 163986121

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(O)(CNS(C)(=O)=O)C1.CC(C)(C)OC(=O)N1CCCC2(CO2)C1.CS(=O)(=O)NCC1(O)CCCN(c2ncnc3cc(F)c(Br)cc23)C1.CS(=O)(=O)NCC1(O)CCCNC1.CS(N)(=O)=O.C[S+](C)(C)=O.Fc1cc2ncnc(Cl)c2cc1Br.[I-]
InChIInChI=1S/C15H18BrFN4O3S.C12H24N2O5S.C11H19NO3.C10H17NO3.C8H3BrClFN2.C7H16N2O3S.C3H9OS.CH5NO2S.HI/c1-25(23,24)20-7-15(22)3-2-4-21(8-15)14-10-5-11(16)12(17)6-13(10)18-9-19-14;1-11(2,3)19-10(15)14-7-5-6-12(16,9-14)8-13-20(4,17)18;1-10(2,3)15-9(13)12-6-4-5-11(7-12)8-14-11;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;9-5-1-4-7(2-6(5)11)12-3-13-8(4)10;1-13(11,12)9-6-7(10)3-2-4-8-5-7;2*1-5(2,3)4;/h5-6,9,20,22H,2-4,7-8H2,1H3;13,16H,5-9H2,1-4H3;4-8H2,1-3H3;4-7H2,1-3H3;1-3H;8-10H,2-6H2,1H3;1-3H3;1H3,(H2,2,3,4);1H/q;;;;;;+1;;/p-1
InChIKeyLONWPBMSXXFELF-UHFFFAOYSA-M
MW1939.19 g/mol
LogP3.20
Rot. Bonds10

About CID 163986121

CID 163986121 (PubChem CID 163986121) has the molecular formula C67H111Br2ClF2IN13O20S5 and a molecular weight of 1939.19 g/mol.

Molecular Properties

Compound NameCID 163986121
PubChem CID163986121
Molecular FormulaC67H111Br2ClF2IN13O20S5
Molecular Weight1939.19 g/mol
Exact Mass1935.37
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(O)(CNS(C)(=O)=O)C1.CC(C)(C)OC(=O)N1CCCC2(CO2)C1.CS(=O)(=O)NCC1(O)CCCN(c2ncnc3cc(F)c(Br)cc23)C1.CS(=O)(=O)NCC1(O)CCCNC1.CS(N)(=O)=O.C[S+](C)(C)=O.Fc1cc2ncnc(Cl)c2cc1Br.[I-]
InChIInChI=1S/C15H18BrFN4O3S.C12H24N2O5S.C11H19NO3.C10H17NO3.C8H3BrClFN2.C7H16N2O3S.C3H9OS.CH5NO2S.HI/c1-25(23,24)20-7-15(22)3-2-4-21(8-15)14-10-5-11(16)12(17)6-13(10)18-9-19-14;1-11(2,3)19-10(15)14-7-5-6-12(16,9-14)8-13-20(4,17)18;1-10(2,3)15-9(13)12-6-4-5-11(7-12)8-14-11;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;9-5-1-4-7(2-6(5)11)12-3-13-8(4)10;1-13(11,12)9-6-7(10)3-2-4-8-5-7;2*1-5(2,3)4;/h5-6,9,20,22H,2-4,7-8H2,1H3;13,16H,5-9H2,1-4H3;4-8H2,1-3H3;4-7H2,1-3H3;1-3H;8-10H,2-6H2,1H3;1-3H3;1H3,(H2,2,3,4);1H/q;;;;;;+1;;/p-1
InChIKeyLONWPBMSXXFELF-UHFFFAOYSA-M
XLogP3.20
TPSA461.48 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds10
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001939.19
LogP ≤ 53.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163986121?
The IUPAC name of CID 163986121 (CID 163986121) is not available.
What is the SMILES notation for CID 163986121?
The canonical SMILES for CID 163986121 is CC(C)(C)OC(=O)N1CCCC(=O)C1.CC(C)(C)OC(=O)N1CCCC(O)(CNS(C)(=O)=O)C1.CC(C)(C)OC(=O)N1CCCC2(CO2)C1.CS(=O)(=O)NCC1(O)CCCN(c2ncnc3cc(F)c(Br)cc23)C1.CS(=O)(=O)NCC1(O)CCCNC1.CS(N)(=O)=O.C[S+](C)(C)=O.Fc1cc2ncnc(Cl)c2cc1Br.[I-].
What is the InChIKey of CID 163986121?
The InChIKey is LONWPBMSXXFELF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18BrFN4O3S.C12H24N2O5S.C11H19NO3.C10H17NO3.C8H3BrClFN2.C7H16N2O3S.C3H9OS.CH5NO2S.HI/c1-25(23,24)20-7-15(22)3-2-4-21(8-15)14-10-5-11(16)12(17)6-13(10)18-9-19-14;1-11(2,3)19-10(15)14-7-5-6-12(16,9-14)8-13-20(4,17)18;1-10(2,3)15-9(13)12-6-4-5-11(7-12)8-14-11;1-10(2,3)14-9(13)11-6-4-5-8(12)7-11;9-5-1-4-7(2-6(5)11)12-3-13-8(4)10;1-13(11,12)9-6-7(10)3-2-4-8-5-7;2*1-5(2,3)4;/h5-6,9,20,22H,2-4,7-8H2,1H3;13,16H,5-9H2,1-4H3;4-8H2,1-3H3;4-7H2,1-3H3;1-3H;8-10H,2-6H2,1H3;1-3H3;1H3,(H2,2,3,4);1H/q;;;;;;+1;;/p-1.
What are the key properties of CID 163986121?
CID 163986121 has a molecular weight of 1939.19 g/mol, XLogP of 3.20, 10 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163986121 is sourced from PubChem (CID 163986121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).