CID 160508842

C88H178BFIKN13O4S4 — CID 160508842

IUPAC—
SMILESC.C.C.C.C.C.C.C1=CCC=C1.C1=CN=CC1.C1=NC=NC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.F.I.N.[B].[H-].[H][2H].[H][H].[K+].c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cocn1.c1cscn1.c1cscn1
InChIInChI=1S/C6H6.C5H5N.C5H6.C4H4N2.C4H5N.C4H4O.C4H4S.C3H4N2.3C3H3NO.3C3H3NS.14C2H6.7CH4.B.FH.HI.K.H3N.2H2.H/c2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-4-6-3-1;3*1-2-4-5-3-1;3*1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-4-5-3-1;14*1-2;;;;;;;;;;;;;;;/h1-6H;1-5H;1-4H,5H2;1-4H;1,3-4H,2H2;2*1-4H;1,3H,2H2;6*1-3H;14*1-2H3;7*1H4;;2*1H;;1H3;2*1H;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;;;;-1/i;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1+1;;
InChIKeyAMTRTVCEQCGCSA-PHHZBNADSA-N
MW1807.57 g/mol
LogP31.28
Rot. Bonds

About CID 160508842

CID 160508842 (PubChem CID 160508842) has the molecular formula C88H178BFIKN13O4S4 and a molecular weight of 1807.57 g/mol.

Molecular Properties

Compound NameCID 160508842
PubChem CID160508842
Molecular FormulaC88H178BFIKN13O4S4
Molecular Weight1807.57 g/mol
Exact Mass1806.18
IUPAC Name—
SMILESC.C.C.C.C.C.C.C1=CCC=C1.C1=CN=CC1.C1=NC=NC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.F.I.N.[B].[H-].[H][2H].[H][H].[K+].c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cocn1.c1cscn1.c1cscn1
InChIInChI=1S/C6H6.C5H5N.C5H6.C4H4N2.C4H5N.C4H4O.C4H4S.C3H4N2.3C3H3NO.3C3H3NS.14C2H6.7CH4.B.FH.HI.K.H3N.2H2.H/c2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-4-6-3-1;3*1-2-4-5-3-1;3*1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-4-5-3-1;14*1-2;;;;;;;;;;;;;;;/h1-6H;1-5H;1-4H,5H2;1-4H;1,3-4H,2H2;2*1-4H;1,3H,2H2;6*1-3H;14*1-2H3;7*1H4;;2*1H;;1H3;2*1H;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;;;;-1/i;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1+1;;
InChIKeyAMTRTVCEQCGCSA-PHHZBNADSA-N
XLogP31.28
TPSA240.65 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001807.57
LogP ≤ 531.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

cyclopenta-1,3-diene;furan;1-methylimidazole;1,2-oxazole;1,3-oxazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene
CID 158394644
furan;1H-imidazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene;3H-1,2,4-triazole
CID 158352593
furan;1,2-oxazole;1,3-oxazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 158545313
4H-imidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,4-triazine
CID 165053975
cyclopenta-1,3-diene;furan;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;4H-pyrazole;pyridazine;pyridine;bis(pyrimidine);2H-pyrrole;3H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;4H-triazole
CID 158098937
furan;1,2-oxazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 158458577
furan;9-methylcarbazole;tris(1,2-oxazole);tris(1,3-oxazole);1,2-thiazole;bis(1,3-thiazole);thiophene;1,3-xylene
CID 167684793
1H-imidazole;1,2-oxazole;1,3-oxazole;propane;pyridine;1,3-thiazole;thiophene
CID 158040610
benzene;1H-benzimidazole;1-benzofuran;2-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;cyclopenta-1,3-diene;5,7-dihydro-4H-purine;furan;4H-imidazole;1H-indazole;bis(2H-indene);1H-indole;1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene;triazine;1,2,4-triazine;1,3,5-triazine;1H-1,2,4-triazole;2H-triazole
CID 158674829
furan;1H-imidazole;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 157308323
furan;1H-imidazole;oxatriazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene
CID 158609169
furan;1H-imidazole;4H-imidazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridazine;bis(pyridine);1H-pyrrole;3H-pyrrole;1,3,4-thiadiazole;thiophene;bis(2H-triazole)
CID 158704713

Frequently Asked Questions

What is the IUPAC name of CID 160508842?
The IUPAC name of CID 160508842 (CID 160508842) is not available.
What is the SMILES notation for CID 160508842?
The canonical SMILES for CID 160508842 is C.C.C.C.C.C.C.C1=CCC=C1.C1=CN=CC1.C1=NC=NC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.F.I.N.[B].[H-].[H][2H].[H][H].[K+].c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cncnc1.c1cnoc1.c1cnsc1.c1cocn1.c1cocn1.c1cscn1.c1cscn1.
What is the InChIKey of CID 160508842?
The InChIKey is AMTRTVCEQCGCSA-PHHZBNADSA-N. The full InChI is InChI=1S/C6H6.C5H5N.C5H6.C4H4N2.C4H5N.C4H4O.C4H4S.C3H4N2.3C3H3NO.3C3H3NS.14C2H6.7CH4.B.FH.HI.K.H3N.2H2.H/c2*1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-4-6-3-1;3*1-2-4-5-3-1;3*1-2-5-3-4-1;1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-4-5-3-1;14*1-2;;;;;;;;;;;;;;;/h1-6H;1-5H;1-4H,5H2;1-4H;1,3-4H,2H2;2*1-4H;1,3H,2H2;6*1-3H;14*1-2H3;7*1H4;;2*1H;;1H3;2*1H;/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;;;;-1/i;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;1+1;;.
What are the key properties of CID 160508842?
CID 160508842 has a molecular weight of 1807.57 g/mol, XLogP of 31.28, 0 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160508842 is sourced from PubChem (CID 160508842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).