CID 161457716

C104H142ClIN16O15S12 — CID 161457716

IUPAC—
SMILESCN.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(N)N(CCc2nccs2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(SCCc2nccs2)N(CCc2nccs2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21NC(=S)NC1=O.CS(=O)(=O)Cl.CS(=O)(=O)OCCc1nccs1.CS(=O)(=O)OCCc1nccs1.Cc1nccs1.I.N.OCCc1nccs1
InChIInChI=1S/C32H38N4O2S3.C27H34N4O2S.C22H28N2O2S.2C6H9NO3S2.C5H7NOS.C4H5NS.CH3ClO2S.CH5N.HI.H3N/c1-38-25-8-12-31(13-9-25)21-24-7-6-23(5-4-22-2-3-22)20-26(24)32(31)29(37)36(16-10-27-33-14-18-39-27)30(35-32)41-17-11-28-34-15-19-40-28;1-33-21-8-11-26(12-9-21)17-20-7-6-19(5-4-18-2-3-18)16-22(20)27(26)24(32)31(25(28)30-27)14-10-23-29-13-15-34-23;1-26-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(25)23-20(27)24-22;2*1-12(8,9)10-4-2-6-7-3-5-11-6;7-3-1-5-6-2-4-8-5;1-4-5-2-3-6-4;1-5(2,3)4;1-2;;/h6-7,14-15,18-20,22,25H,2-5,8-13,16-17,21H2,1H3;6-7,13,15-16,18,21H,2-5,8-12,14,17H2,1H3,(H2,28,30);6-7,12,14,17H,2-5,8-11,13H2,1H3,(H2,23,24,25,27);2*3,5H,2,4H2,1H3;2,4,7H,1,3H2;2-3H,1H3;1H3;2H2,1H3;1H;1H3
InChIKeyQYISNERIVGWKBV-UHFFFAOYSA-N
MW2403.54 g/mol
LogP18.25
Rot. Bonds31

About CID 161457716

CID 161457716 (PubChem CID 161457716) has the molecular formula C104H142ClIN16O15S12 and a molecular weight of 2403.54 g/mol.

Molecular Properties

Compound NameCID 161457716
PubChem CID161457716
Molecular FormulaC104H142ClIN16O15S12
Molecular Weight2403.54 g/mol
Exact Mass2400.62
IUPAC Name—
SMILESCN.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(N)N(CCc2nccs2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(SCCc2nccs2)N(CCc2nccs2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21NC(=S)NC1=O.CS(=O)(=O)Cl.CS(=O)(=O)OCCc1nccs1.CS(=O)(=O)OCCc1nccs1.Cc1nccs1.I.N.OCCc1nccs1
InChIInChI=1S/C32H38N4O2S3.C27H34N4O2S.C22H28N2O2S.2C6H9NO3S2.C5H7NOS.C4H5NS.CH3ClO2S.CH5N.HI.H3N/c1-38-25-8-12-31(13-9-25)21-24-7-6-23(5-4-22-2-3-22)20-26(24)32(31)29(37)36(16-10-27-33-14-18-39-27)30(35-32)41-17-11-28-34-15-19-40-28;1-33-21-8-11-26(12-9-21)17-20-7-6-19(5-4-18-2-3-18)16-22(20)27(26)24(32)31(25(28)30-27)14-10-23-29-13-15-34-23;1-26-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(25)23-20(27)24-22;2*1-12(8,9)10-4-2-6-7-3-5-11-6;7-3-1-5-6-2-4-8-5;1-4-5-2-3-6-4;1-5(2,3)4;1-2;;/h6-7,14-15,18-20,22,25H,2-5,8-13,16-17,21H2,1H3;6-7,13,15-16,18,21H,2-5,8-12,14,17H2,1H3,(H2,28,30);6-7,12,14,17H,2-5,8-11,13H2,1H3,(H2,23,24,25,27);2*3,5H,2,4H2,1H3;2,4,7H,1,3H2;2-3H,1H3;1H3;2H2,1H3;1H;1H3
InChIKeyQYISNERIVGWKBV-UHFFFAOYSA-N
XLogP18.25
TPSA452.54 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds31
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002403.54
LogP ≤ 518.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161457716?
The IUPAC name of CID 161457716 (CID 161457716) is not available.
What is the SMILES notation for CID 161457716?
The canonical SMILES for CID 161457716 is CN.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(N)N(CCc2nccs2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(SCCc2nccs2)N(CCc2nccs2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21NC(=S)NC1=O.CS(=O)(=O)Cl.CS(=O)(=O)OCCc1nccs1.CS(=O)(=O)OCCc1nccs1.Cc1nccs1.I.N.OCCc1nccs1.
What is the InChIKey of CID 161457716?
The InChIKey is QYISNERIVGWKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O2S3.C27H34N4O2S.C22H28N2O2S.2C6H9NO3S2.C5H7NOS.C4H5NS.CH3ClO2S.CH5N.HI.H3N/c1-38-25-8-12-31(13-9-25)21-24-7-6-23(5-4-22-2-3-22)20-26(24)32(31)29(37)36(16-10-27-33-14-18-39-27)30(35-32)41-17-11-28-34-15-19-40-28;1-33-21-8-11-26(12-9-21)17-20-7-6-19(5-4-18-2-3-18)16-22(20)27(26)24(32)31(25(28)30-27)14-10-23-29-13-15-34-23;1-26-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(25)23-20(27)24-22;2*1-12(8,9)10-4-2-6-7-3-5-11-6;7-3-1-5-6-2-4-8-5;1-4-5-2-3-6-4;1-5(2,3)4;1-2;;/h6-7,14-15,18-20,22,25H,2-5,8-13,16-17,21H2,1H3;6-7,13,15-16,18,21H,2-5,8-12,14,17H2,1H3,(H2,28,30);6-7,12,14,17H,2-5,8-11,13H2,1H3,(H2,23,24,25,27);2*3,5H,2,4H2,1H3;2,4,7H,1,3H2;2-3H,1H3;1H3;2H2,1H3;1H;1H3.
What are the key properties of CID 161457716?
CID 161457716 has a molecular weight of 2403.54 g/mol, XLogP of 18.25, 31 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161457716 is sourced from PubChem (CID 161457716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).