CID 159810194

C137H164B2Br2Cl6F6IN24O12S6 — CID 159810194

IUPAC—
SMILESC.C.C.C.C.C.CCc1cc(-c2cc(F)c(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(I)nc12.CCc1cc(-c2cc(F)c(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(N)nc12.CCc1cc(-c2cc(F)c(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CCC(N(C)C)CC3)nc12.CCc1cc(B2OC(C)(C)C(C)(C)O2)cc2cnc(N)nc12.CN(C)C1CCC(N)CC1.Cc1ccc(F)c(N)n1.Cc1nc(N)c(F)cc1Br.Cc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1Br.O=S(=O)(Cl)c1ccccc1Cl.[B]=NS
InChIInChI=1S/C31H35ClFN5O2S.C23H18ClFIN3O2S.C23H20ClFN4O2S.C16H22BN3O2.C12H9BrClFN2O2S.C8H18N2.C6H6BrFN2.C6H4Cl2O2S.C6H7FN2.6CH4.BHNS/c1-5-20-14-21(15-22-17-34-31(37-30(20)22)36-23-10-12-24(13-11-23)38(3)4)25-16-27(33)28(35-19(25)2)18-41(39,40)29-9-7-6-8-26(29)32;2*1-3-14-8-15(9-16-11-27-23(26)29-22(14)16)17-10-19(25)20(28-13(17)2)12-32(30,31)21-7-5-4-6-18(21)24;1-6-10-7-12(8-11-9-19-14(18)20-13(10)11)17-21-15(2,3)16(4,5)22-17;1-7-8(13)6-10(15)12(16-7)17-20(18,19)11-5-3-2-4-9(11)14;1-10(2)8-5-3-7(9)4-6-8;1-3-4(7)2-5(8)6(9)10-3;7-5-3-1-2-4-6(5)11(8,9)10;1-4-2-3-5(7)6(8)9-4;;;;;;;1-2-3/h6-9,14-17,23-24H,5,10-13,18H2,1-4H3,(H,34,36,37);4-11H,3,12H2,1-2H3;4-11H,3,12H2,1-2H3,(H2,26,27,29);7-9H,6H2,1-5H3,(H2,18,19,20);2-6H,1H3,(H,16,17);7-8H,3-6,9H2,1-2H3;2H,1H3,(H2,9,10);1-4H;2-3H,1H3,(H2,8,9);6*1H4;3H
InChIKeyZRMKTKNMIBNDAD-UHFFFAOYSA-N
MW3166.42 g/mol
LogP33.35
Rot. Bonds25

About CID 159810194

CID 159810194 (PubChem CID 159810194) has the molecular formula C137H164B2Br2Cl6F6IN24O12S6 and a molecular weight of 3166.42 g/mol.

Molecular Properties

Compound NameCID 159810194
PubChem CID159810194
Molecular FormulaC137H164B2Br2Cl6F6IN24O12S6
Molecular Weight3166.42 g/mol
Exact Mass3159.69
IUPAC Name—
SMILESC.C.C.C.C.C.CCc1cc(-c2cc(F)c(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(I)nc12.CCc1cc(-c2cc(F)c(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(N)nc12.CCc1cc(-c2cc(F)c(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CCC(N(C)C)CC3)nc12.CCc1cc(B2OC(C)(C)C(C)(C)O2)cc2cnc(N)nc12.CN(C)C1CCC(N)CC1.Cc1ccc(F)c(N)n1.Cc1nc(N)c(F)cc1Br.Cc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1Br.O=S(=O)(Cl)c1ccccc1Cl.[B]=NS
InChIInChI=1S/C31H35ClFN5O2S.C23H18ClFIN3O2S.C23H20ClFN4O2S.C16H22BN3O2.C12H9BrClFN2O2S.C8H18N2.C6H6BrFN2.C6H4Cl2O2S.C6H7FN2.6CH4.BHNS/c1-5-20-14-21(15-22-17-34-31(37-30(20)22)36-23-10-12-24(13-11-23)38(3)4)25-16-27(33)28(35-19(25)2)18-41(39,40)29-9-7-6-8-26(29)32;2*1-3-14-8-15(9-16-11-27-23(26)29-22(14)16)17-10-19(25)20(28-13(17)2)12-32(30,31)21-7-5-4-6-18(21)24;1-6-10-7-12(8-11-9-19-14(18)20-13(10)11)17-21-15(2,3)16(4,5)22-17;1-7-8(13)6-10(15)12(16-7)17-20(18,19)11-5-3-2-4-9(11)14;1-10(2)8-5-3-7(9)4-6-8;1-3-4(7)2-5(8)6(9)10-3;7-5-3-1-2-4-6(5)11(8,9)10;1-4-2-3-5(7)6(8)9-4;;;;;;;1-2-3/h6-9,14-17,23-24H,5,10-13,18H2,1-4H3,(H,34,36,37);4-11H,3,12H2,1-2H3;4-11H,3,12H2,1-2H3,(H2,26,27,29);7-9H,6H2,1-5H3,(H2,18,19,20);2-6H,1H3,(H,16,17);7-8H,3-6,9H2,1-2H3;2H,1H3,(H2,9,10);1-4H;2-3H,1H3,(H2,8,9);6*1H4;3H
InChIKeyZRMKTKNMIBNDAD-UHFFFAOYSA-N
XLogP33.35
TPSA542.62 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds25
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003166.42
LogP ≤ 533.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159810194?
The IUPAC name of CID 159810194 (CID 159810194) is not available.
What is the SMILES notation for CID 159810194?
The canonical SMILES for CID 159810194 is C.C.C.C.C.C.CCc1cc(-c2cc(F)c(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(I)nc12.CCc1cc(-c2cc(F)c(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(N)nc12.CCc1cc(-c2cc(F)c(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CCC(N(C)C)CC3)nc12.CCc1cc(B2OC(C)(C)C(C)(C)O2)cc2cnc(N)nc12.CN(C)C1CCC(N)CC1.Cc1ccc(F)c(N)n1.Cc1nc(N)c(F)cc1Br.Cc1nc(NS(=O)(=O)c2ccccc2Cl)c(F)cc1Br.O=S(=O)(Cl)c1ccccc1Cl.[B]=NS.
What is the InChIKey of CID 159810194?
The InChIKey is ZRMKTKNMIBNDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN5O2S.C23H18ClFIN3O2S.C23H20ClFN4O2S.C16H22BN3O2.C12H9BrClFN2O2S.C8H18N2.C6H6BrFN2.C6H4Cl2O2S.C6H7FN2.6CH4.BHNS/c1-5-20-14-21(15-22-17-34-31(37-30(20)22)36-23-10-12-24(13-11-23)38(3)4)25-16-27(33)28(35-19(25)2)18-41(39,40)29-9-7-6-8-26(29)32;2*1-3-14-8-15(9-16-11-27-23(26)29-22(14)16)17-10-19(25)20(28-13(17)2)12-32(30,31)21-7-5-4-6-18(21)24;1-6-10-7-12(8-11-9-19-14(18)20-13(10)11)17-21-15(2,3)16(4,5)22-17;1-7-8(13)6-10(15)12(16-7)17-20(18,19)11-5-3-2-4-9(11)14;1-10(2)8-5-3-7(9)4-6-8;1-3-4(7)2-5(8)6(9)10-3;7-5-3-1-2-4-6(5)11(8,9)10;1-4-2-3-5(7)6(8)9-4;;;;;;;1-2-3/h6-9,14-17,23-24H,5,10-13,18H2,1-4H3,(H,34,36,37);4-11H,3,12H2,1-2H3;4-11H,3,12H2,1-2H3,(H2,26,27,29);7-9H,6H2,1-5H3,(H2,18,19,20);2-6H,1H3,(H,16,17);7-8H,3-6,9H2,1-2H3;2H,1H3,(H2,9,10);1-4H;2-3H,1H3,(H2,8,9);6*1H4;3H.
What are the key properties of CID 159810194?
CID 159810194 has a molecular weight of 3166.42 g/mol, XLogP of 33.35, 25 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159810194 is sourced from PubChem (CID 159810194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).