CID 158431449

C156H194B21N50O2S2 — CID 158431449

IUPAC—
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C1=Cc2ccccc2C1.C1=Cc2cccnc2C1.C1=Cc2ncncc2C1.[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].c1cc2cc[nH]c2cn1.c1cc2nc[nH]c2cn1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2[nH]ccc2c1.c1cnc2[nH]cnc2n1.c1cnc2cc[nH]c2c1.c1cnc2nc[nH]c2c1.c1ncc2[nH]ccc2n1.c1ncc2[nH]cnc2n1.c1ncc2[nH]ncc2n1.c1ncc2cc[nH]c2n1.c1ncc2cn[nH]c2n1.c1ncc2ncoc2n1.c1ncc2ncsc2n1
InChIInChI=1S/C9H8.2C8H7N.6C7H6N2.C7H5NO.C7H5NS.4C6H5N3.4C5H4N4.C5H3N3O.C5H3N3S.21CH4.21B/c1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-7(3-1)5-6-9-8;1-3-8-5-7-6(1)2-4-9-7;1-2-6-7(8-4-1)3-5-9-6;1-2-6-3-5-9-7(6)8-4-1;1-2-6-4-8-5-9-7(6)3-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-8-6-3-7-4-9-5(1)6;1-2-7-3-6-5(1)8-4-9-6;1-2-8-6-5(1)3-7-4-9-6;1-2-5-6(7-3-1)9-4-8-5;1-5-4(2-8-9-5)7-3-6-1;1-4-5(8-2-6-1)9-3-7-4;1-4-2-8-9-5(4)7-3-6-1;1-2-7-5-4(6-1)8-3-9-5;2*1-4-5(7-2-6-1)9-3-8-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-6H,7H2;1-4,6H,5H2;1-6,9H;2*1-5,9H;1-5H,(H,8,9);1,3-5H,2H2;2*1-5H,(H,8,9);2*1-5H;1-4,8H;1-4H,(H,8,9);2*1-4H,(H,7,8,9);1-3H,(H,8,9);3*1-3H,(H,6,7,8,9);2*1-3H;21*1H4;;;;;;;;;;;;;;;;;;;;;
InChIKeyWDDQNPALMCNKOY-UHFFFAOYSA-N
MW3092.80 g/mol
LogP31.37
Rot. Bonds

About CID 158431449

CID 158431449 (PubChem CID 158431449) has the molecular formula C156H194B21N50O2S2 and a molecular weight of 3092.80 g/mol.

Molecular Properties

Compound NameCID 158431449
PubChem CID158431449
Molecular FormulaC156H194B21N50O2S2
Molecular Weight3092.80 g/mol
Exact Mass3094.80
IUPAC Name—
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C1=Cc2ccccc2C1.C1=Cc2cccnc2C1.C1=Cc2ncncc2C1.[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].c1cc2cc[nH]c2cn1.c1cc2nc[nH]c2cn1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2[nH]ccc2c1.c1cnc2[nH]cnc2n1.c1cnc2cc[nH]c2c1.c1cnc2nc[nH]c2c1.c1ncc2[nH]ccc2n1.c1ncc2[nH]cnc2n1.c1ncc2[nH]ncc2n1.c1ncc2cc[nH]c2n1.c1ncc2cn[nH]c2n1.c1ncc2ncoc2n1.c1ncc2ncsc2n1
InChIInChI=1S/C9H8.2C8H7N.6C7H6N2.C7H5NO.C7H5NS.4C6H5N3.4C5H4N4.C5H3N3O.C5H3N3S.21CH4.21B/c1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-7(3-1)5-6-9-8;1-3-8-5-7-6(1)2-4-9-7;1-2-6-7(8-4-1)3-5-9-6;1-2-6-3-5-9-7(6)8-4-1;1-2-6-4-8-5-9-7(6)3-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-8-6-3-7-4-9-5(1)6;1-2-7-3-6-5(1)8-4-9-6;1-2-8-6-5(1)3-7-4-9-6;1-2-5-6(7-3-1)9-4-8-5;1-5-4(2-8-9-5)7-3-6-1;1-4-5(8-2-6-1)9-3-7-4;1-4-2-8-9-5(4)7-3-6-1;1-2-7-5-4(6-1)8-3-9-5;2*1-4-5(7-2-6-1)9-3-8-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-6H,7H2;1-4,6H,5H2;1-6,9H;2*1-5,9H;1-5H,(H,8,9);1,3-5H,2H2;2*1-5H,(H,8,9);2*1-5H;1-4,8H;1-4H,(H,8,9);2*1-4H,(H,7,8,9);1-3H,(H,8,9);3*1-3H,(H,6,7,8,9);2*1-3H;21*1H4;;;;;;;;;;;;;;;;;;;;;
InChIKeyWDDQNPALMCNKOY-UHFFFAOYSA-N
XLogP31.37
TPSA711.38 Ų
H-Bond Donors14
H-Bond Acceptors40
Rotatable Bonds
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003092.80
LogP ≤ 531.37
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethylfuro[3,2-c]pyridine;1,2-dimethylimidazole;1,4-dimethylimidazole;2,5-dimethyl-1H-imidazole;1,4-dimethylindole;2,4-dimethyl-1,3-oxazole;2,4-dimethyl-1H-pyrrolo[3,2-c]pyridine;1-methylbenzotriazole;4-methylfuro[3,2-c]pyridine;7-methylfuro[2,3-c]pyridine;2-methyl-1H-imidazole;4-methyl-1H-indazole;1-methylisoquinoline;2-methyl-3-prop-1-enylpyridine;4-methylthieno[2,3-d]pyrimidine;4-methyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 157451853
2-ethyl-N-propan-2-yl-[1,3]thiazolo[4,5-b]pyridin-6-amine;1-methyl-5-phenyl-N-propan-2-yl-1,2,4-triazol-3-amine;2-methyl-5-phenyl-N-propan-2-yl-1,2,4-triazol-3-amine;4-methyl-5-phenyl-N-propan-2-yl-1,2,4-triazol-3-amine;5-methyl-7-(propan-2-ylamino)pyrido[2,3-b]pyrazin-6-one;6-methyl-N-propan-2-ylthieno[2,3-c]pyridazin-3-amine;4-methyl-N-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-amine;5-methylsulfanyl-4-phenyl-N-propan-2-yl-1,2,4-triazol-3-amine;2-(propan-2-ylamino)-4H-pyrido[2,3-b]pyrazin-3-one;7-(propan-2-ylamino)-5H-pyrido[3,2-d]pyrimidin-6-one;7-(propan-2-ylamino)-2-(trifluoromethyl)-5H-pyrido[3,2-d]pyrimidin-6-one;N-propan-2-yl-1,2,3-benzothiadiazol-6-amine;N-propan-2-ylthiadiazolo[4,5-b]pyridin-6-amine;N-propan-2-yl-[1,3]thiazolo[4,5-b]pyridin-6-amine;N-propan-2-ylthieno[3,2-c]pyridazin-3-amine;N-propan-2-yl-6-(trifluoromethyl)furo[3,2-c]pyridazin-3-amine
CID 158077376
2-tert-butylbenzonitrile;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butylimidazole;2-tert-butyl-3H-indole;3-tert-butylisoquinoline;4-tert-butyl-1-methylpyrazole;4-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;4-tert-butyl-1H-pyrazole;3-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;1-tert-butylpyrrole;2-tert-butylquinazoline;2-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;4-tert-butyl-2H-triazole;3-(2,2-dimethylpropyl)-1,1-difluorocyclobutane;4-(2,2-dimethylpropyl)oxane
CID 159544015
cumene;methane;2-methyl-5-propan-2-yl-1,3-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;2-propan-2-ylfuran;2-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-indole;5-propan-2-yl-1,2,4-oxadiazole;bis(2-propan-2-yl-1,3-oxazole);5-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;bis(5-propan-2-yl-1H-pyrazole);bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-1H-pyrrole;5-propan-2-yl-1,2,4-thiadiazole;bis(2-propan-2-yl-1,3-thiazole);bis(2-propan-2-ylthiophene);2-propan-2-yl-5-(trifluoromethyl)-1,3-thiazole
CID 159939351
6-methyl-1H-benzimidazole;5-methyl-2,1,3-benzothiadiazole;5-methyl-1,3-benzothiazole;6-methyl-1,3-benzothiazole;bis(5-methyl-2H-benzotriazole);6-methyl-1,3-benzoxazole;5-methyl-2,3-dihydro-1H-indole;5-methyl-1H-indazol-3-amine;5-methyl-1H-indazole;5-methyl-1H-indole;6-methyl-2-(trifluoromethyl)-1H-benzimidazole
CID 160297141
1H-benzimidazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzothiazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzoxazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-6-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazo[4,5-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-indol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 160673149
10H-benzo[h]quinolin-10-ide;3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine;2-(3H-furan-3-id-2-yl)-1,3-benzothiazole;12H-phenanthro[9,10-b]pyridin-12-ide;2-phenyl-1H-benzimidazole;2-phenyl-1,3-benzoxazole;2-phenyl-1H-imidazole;1-phenylisoquinoline;2-phenyl-1,3-oxazole;2-phenylpyridine;2-phenylquinoline;2-phenyl-1,3-thiazole;2-(3H-thiophen-3-id-2-yl)-1,3-benzothiazole
CID 160998536
bis(1H-benzimidazole);bis(2H-benzimidazole);tris(1-benzofuran);1,3-benzothiazole;1-benzothiophene;bis(1,3-benzoxazole);2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;N,N-dimethylpyrimidin-2-amine;2-ethyl-6-methoxypyridine;N-ethynyl-2-pyridin-4-ylethanamine;bis(furo[2,3-b]pyridine);imidazo[1,2-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);2-methylideneindole;2-methyl-1,5-naphthyridine;1,5-naphthyridine;2-piperidin-1-ylpyridine;3-piperidin-1-ylpyridine;pyrazine;bis(pyridine);pyrimidine;2-pyrrolidin-1-yl-1,3-thiazole;1H-pyrrolo[3,2-b]pyridine;quinoline;[1,2,4]triazolo[1,5-a]pyridine
CID 162093117
1H-benzimidazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzothiazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzoxazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-6-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazo[4,5-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-indol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;pyridin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 162116184
8aH-acridin-9-one;1-benzothiophene;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltriazole;1H-pyrazolo[4,5-b]pyridine;pyridazine;1H-pyrrolo[3,2-c]pyridine;quinoline;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone
CID 162300074
8aH-acridin-9-one;1-benzothiophene;2H-benzotriazole;1,3-bis(trifluoromethyl)benzene;dibenzofuran;dibenzothiophene;3,5-diphenyl-1H-pyrazole;2,4-diphenyl-1,3,5-triazine;isoquinoline;1,8-naphthyridine;1,2,4-oxadiazole;1,3-oxazole;1-phenyltetrazole;pyridazine;1H-pyrrolo[3,2-c]pyridine;3H-quinolin-4-one;2H-tetrazole;1,3,4-thiadiazole;1,3,5-triazine;1H-1,2,4-triazole;2,2,2-trifluoro-1-phenylethanone
CID 162300075
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;6-tert-butylimidazo[1,2-a]pyridine;2-tert-butyl-1,5-naphthyridine;3-tert-butyl-1,5-naphthyridine;3-tert-butyl-1,7-naphthyridine;4-tert-butyl-1H-pyrazole;5-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylpyridine;4-tert-butyl-3H-pyrrole;3-tert-butylquinoline;6-tert-butylquinoline;5-tert-butyl-4H-triazole;2-(2,2-dimethylpropyl)pyridine;1-propan-2-ylpyrrolidine;2-propan-2-yl-3H-pyrrolo[3,2-b]pyridine;2,2,2-trifluoro-N-(2,2,4-trimethylpentan-3-yl)acetamide
CID 165077137

Frequently Asked Questions

What is the IUPAC name of CID 158431449?
The IUPAC name of CID 158431449 (CID 158431449) is not available.
What is the SMILES notation for CID 158431449?
The canonical SMILES for CID 158431449 is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C1=Cc2ccccc2C1.C1=Cc2cccnc2C1.C1=Cc2ncncc2C1.[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].[B].c1cc2cc[nH]c2cn1.c1cc2nc[nH]c2cn1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1cnc2[nH]ccc2c1.c1cnc2[nH]cnc2n1.c1cnc2cc[nH]c2c1.c1cnc2nc[nH]c2c1.c1ncc2[nH]ccc2n1.c1ncc2[nH]cnc2n1.c1ncc2[nH]ncc2n1.c1ncc2cc[nH]c2n1.c1ncc2cn[nH]c2n1.c1ncc2ncoc2n1.c1ncc2ncsc2n1.
What is the InChIKey of CID 158431449?
The InChIKey is WDDQNPALMCNKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8.2C8H7N.6C7H6N2.C7H5NO.C7H5NS.4C6H5N3.4C5H4N4.C5H3N3O.C5H3N3S.21CH4.21B/c1-2-5-9-7-3-6-8(9)4-1;1-3-7-4-2-6-9-8(7)5-1;1-2-4-8-7(3-1)5-6-9-8;1-3-8-5-7-6(1)2-4-9-7;1-2-6-7(8-4-1)3-5-9-6;1-2-6-3-5-9-7(6)8-4-1;1-2-6-4-8-5-9-7(6)3-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-8-6-3-7-4-9-5(1)6;1-2-7-3-6-5(1)8-4-9-6;1-2-8-6-5(1)3-7-4-9-6;1-2-5-6(7-3-1)9-4-8-5;1-5-4(2-8-9-5)7-3-6-1;1-4-5(8-2-6-1)9-3-7-4;1-4-2-8-9-5(4)7-3-6-1;1-2-7-5-4(6-1)8-3-9-5;2*1-4-5(7-2-6-1)9-3-8-4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-6H,7H2;1-4,6H,5H2;1-6,9H;2*1-5,9H;1-5H,(H,8,9);1,3-5H,2H2;2*1-5H,(H,8,9);2*1-5H;1-4,8H;1-4H,(H,8,9);2*1-4H,(H,7,8,9);1-3H,(H,8,9);3*1-3H,(H,6,7,8,9);2*1-3H;21*1H4;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 158431449?
CID 158431449 has a molecular weight of 3092.80 g/mol, XLogP of 31.37, 0 rotatable bonds, 14 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158431449 is sourced from PubChem (CID 158431449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).