benzene;1H-benzimidazole;1,3-benzothiazole;2H-benzotriazole;4,5-dihydro-1H-pyrazole;1H-imidazo[1,2-a]pyridin-4-ium;1H-imidazo[4,5-b]pyridine;1H-indazole;isoquinoline;pentadecakis(2-methylpropane);1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline

C154H234N27S+ — CID 158193851

IUPACbenzene;1H-benzimidazole;1,3-benzothiazole;2H-benzotriazole;4,5-dihydro-1H-pyrazole;1H-imidazo[1,2-a]pyridin-4-ium;1H-imidazo[4,5-b]pyridine;1H-indazole;isoquinoline;pentadecakis(2-methylpropane);1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline
SMILESC1=NNCC1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1cc[n+]2cc[nH]c2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2n[nH]nc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cnc2[nH]ncc2c1.c1cnc2nc[nH]c2c1.c1cncnc1
InChIInChI=1S/2C9H7N.C8H6N2.3C7H6N2.C7H5NS.3C6H5N3.C6H6.C5H5N.2C4H4N2.15C4H10.C3H6N2/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-5-6(7-3-1)9-4-8-5;1-2-5-4-8-9-6(5)7-3-1;1-2-4-6-5(3-1)7-9-8-6;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;15*1-4(2)3;1-2-4-5-3-1/h2*1-7H;1-6H;1-6H;2*1-5H,(H,8,9);1-5H;3*1-4H,(H,7,8,9);1-6H;1-5H;2*1-4H;15*4H,1-3H3;2,5H,1,3H2/p+1
InChIKeyRRMCICILZDVYDA-UHFFFAOYSA-O
MW2495.82 g/mol
LogP43.77
Rot. Bonds

About benzene;1H-benzimidazole;1,3-benzothiazole;2H-benzotriazole;4,5-dihydro-1H-pyrazole;1H-imidazo[1,2-a]pyridin-4-ium;1H-imidazo[4,5-b]pyridine;1H-indazole;isoquinoline;pentadecakis(2-methylpropane);1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline

benzene;1H-benzimidazole;1,3-benzothiazole;2H-benzotriazole;4,5-dihydro-1H-pyrazole;1H-imidazo[1,2-a]pyridin-4-ium;1H-imidazo[4,5-b]pyridine;1H-indazole;isoquinoline;pentadecakis(2-methylpropane);1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline (PubChem CID 158193851) has the molecular formula C154H234N27S+ and a molecular weight of 2495.82 g/mol. Its IUPAC name is benzene;1H-benzimidazole;1,3-benzothiazole;2H-benzotriazole;4,5-dihydro-1H-pyrazole;1H-imidazo[1,2-a]pyridin-4-ium;1H-imidazo[4,5-b]pyridine;1H-indazole;isoquinoline;pentadecakis(2-methylpropane);1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline.

Molecular Properties

Compound Namebenzene;1H-benzimidazole;1,3-benzothiazole;2H-benzotriazole;4,5-dihydro-1H-pyrazole;1H-imidazo[1,2-a]pyridin-4-ium;1H-imidazo[4,5-b]pyridine;1H-indazole;isoquinoline;pentadecakis(2-methylpropane);1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline
PubChem CID158193851
Molecular FormulaC154H234N27S+
Molecular Weight2495.82 g/mol
Exact Mass2493.89
IUPAC Namebenzene;1H-benzimidazole;1,3-benzothiazole;2H-benzotriazole;4,5-dihydro-1H-pyrazole;1H-imidazo[1,2-a]pyridin-4-ium;1H-imidazo[4,5-b]pyridine;1H-indazole;isoquinoline;pentadecakis(2-methylpropane);1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline
SMILESC1=NNCC1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1cc[n+]2cc[nH]c2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2n[nH]nc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cnc2[nH]ncc2c1.c1cnc2nc[nH]c2c1.c1cncnc1
InChIInChI=1S/2C9H7N.C8H6N2.3C7H6N2.C7H5NS.3C6H5N3.C6H6.C5H5N.2C4H4N2.15C4H10.C3H6N2/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-5-6(7-3-1)9-4-8-5;1-2-5-4-8-9-6(5)7-3-1;1-2-4-6-5(3-1)7-9-8-6;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;15*1-4(2)3;1-2-4-5-3-1/h2*1-7H;1-6H;1-6H;2*1-5H,(H,8,9);1-5H;3*1-4H,(H,7,8,9);1-6H;1-5H;2*1-4H;15*4H,1-3H3;2,5H,1,3H2/p+1
InChIKeyRRMCICILZDVYDA-UHFFFAOYSA-O
XLogP43.77
TPSA355.25 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002495.82
LogP ≤ 543.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze benzene;1H-benzimidazole;1,3-benzothiazole;2H-benzotriazole;4,5-dihydro-1H-pyrazole;1H-imidazo[1,2-a]pyridin-4-ium;1H-imidazo[4,5-b]pyridine;1H-indazole;isoquinoline;pentadecakis(2-methylpropane);1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline with MolForge

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Related Compounds

2-[4-[2-[[3-[7-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]pyrazol-1-yl]methyl]-4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-10-ium-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole
CID 123481644
3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 137024832
5-[7-[2-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorothiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]pyridin-3-amine
CID 137108100
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine
CID 145664888
3-(1H-benzimidazol-2-yl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine;N-[[5-[3-(1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-cyclopentylmethanamine;3-(1H-benzimidazol-2-yl)-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine;3-methyl-N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide;N-[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide
CID 157087490
6-(4-cyclopropylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]sulfanylpyrimidin-4-amine;2-(8-fluoro-2-methylquinolin-6-yl)sulfanyl-6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;6-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[3-methyl-2-(trifluoromethyl)benzimidazol-5-yl]sulfanylpyrimidin-4-amine;molecular hydrogen
CID 157121403
3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-(2-methylphenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;3-(2-amino-3H-benzimidazol-5-yl)-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-[(2-phenylquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 157619872
2,3-Diphenylindazole;1-fluoro-2-phenylimidazo[1,2-a]quinoline;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine;2-naphthalen-2-ylimidazo[1,2-a]pyridine;2-phenyl-1,3-benzothiazole;2-phenylimidazo[1,2-a]pyridine;1-phenylindazole;2-phenylindazole;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyridine;2-phenyl-3-(trifluoromethyl)imidazo[1,2-a]pyridine;2-thiophen-2-ylpyridine
CID 157653295
1H-benzimidazole;1,3-dihydroimidazol-2-one;11,11-dimethylbenzo[c][1]benzazepine;1H-imidazole;isoquinoline;phenanthridine;4-phenylpyridine;1-phenylquinazolin-2-one;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole;1,2,4-triazine;1H-1,2,4-triazole;3-(trifluoromethyl)pyridine
CID 157705336
4-fluoro-6-(2-methylimidazo[1,2-b]pyridazin-6-yl)-2-piperidin-4-yl-1,3-benzothiazole;6-(2-methyl-3H-benzimidazol-5-yl)-2-piperidin-4-yl-1,3-benzothiazole;N-methyl-6-[2-methyl-8-(trifluoromethyl)imidazo[1,2-a]pyridin-6-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-benzothiazol-2-amine
CID 158248038
2,3-Diphenylindazole;1-fluoro-2-phenylimidazo[1,2-a]quinoline;2-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine;2-phenyl-1,3-benzothiazole;2-phenylimidazo[1,2-a]pyridine;1-phenylindazole;2-phenylindazole;1-phenylisoquinoline;3-phenylisoquinoline;2-phenylpyrazolo[1,5-a]pyridine;2-phenylpyridine;2-phenyl-3-(trifluoromethyl)imidazo[1,2-a]pyridine;2-thiophen-2-ylpyridine
CID 158435881
1H-benzimidazole;1,3-dihydroimidazol-2-one;11,11-dimethylbenzo[c][1]benzazepine;1H-imidazole;isoquinoline;phenanthridine;4-phenylpyridine;1-phenylquinazolin-2-one;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinoline;1,3-thiazole;1,3,5-triazine;1H-1,2,4-triazole;3-(trifluoromethyl)pyridine
CID 159230519

Frequently Asked Questions

What is the IUPAC name of benzene;1H-benzimidazole;1,3-benzothiazole;2H-benzotriazole;4,5-dihydro-1H-pyrazole;1H-imidazo[1,2-a]pyridin-4-ium;1H-imidazo[4,5-b]pyridine;1H-indazole;isoquinoline;pentadecakis(2-methylpropane);1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline?
The IUPAC name of benzene;1H-benzimidazole;1,3-benzothiazole;2H-benzotriazole;4,5-dihydro-1H-pyrazole;1H-imidazo[1,2-a]pyridin-4-ium;1H-imidazo[4,5-b]pyridine;1H-indazole;isoquinoline;pentadecakis(2-methylpropane);1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline (CID 158193851) is benzene;1H-benzimidazole;1,3-benzothiazole;2H-benzotriazole;4,5-dihydro-1H-pyrazole;1H-imidazo[1,2-a]pyridin-4-ium;1H-imidazo[4,5-b]pyridine;1H-indazole;isoquinoline;pentadecakis(2-methylpropane);1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline.
What is the SMILES notation for benzene;1H-benzimidazole;1,3-benzothiazole;2H-benzotriazole;4,5-dihydro-1H-pyrazole;1H-imidazo[1,2-a]pyridin-4-ium;1H-imidazo[4,5-b]pyridine;1H-indazole;isoquinoline;pentadecakis(2-methylpropane);1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline?
The canonical SMILES for benzene;1H-benzimidazole;1,3-benzothiazole;2H-benzotriazole;4,5-dihydro-1H-pyrazole;1H-imidazo[1,2-a]pyridin-4-ium;1H-imidazo[4,5-b]pyridine;1H-indazole;isoquinoline;pentadecakis(2-methylpropane);1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline is C1=NNCC1.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1cc[n+]2cc[nH]c2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2n[nH]nc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccnnc1.c1cnc2[nH]ncc2c1.c1cnc2nc[nH]c2c1.c1cncnc1.
What is the InChIKey of benzene;1H-benzimidazole;1,3-benzothiazole;2H-benzotriazole;4,5-dihydro-1H-pyrazole;1H-imidazo[1,2-a]pyridin-4-ium;1H-imidazo[4,5-b]pyridine;1H-indazole;isoquinoline;pentadecakis(2-methylpropane);1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline?
The InChIKey is RRMCICILZDVYDA-UHFFFAOYSA-O. The full InChI is InChI=1S/2C9H7N.C8H6N2.3C7H6N2.C7H5NS.3C6H5N3.C6H6.C5H5N.2C4H4N2.15C4H10.C3H6N2/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-5-9-6-4-8-7(9)3-1;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-5-6(7-3-1)9-4-8-5;1-2-5-4-8-9-6(5)7-3-1;1-2-4-6-5(3-1)7-9-8-6;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;15*1-4(2)3;1-2-4-5-3-1/h2*1-7H;1-6H;1-6H;2*1-5H,(H,8,9);1-5H;3*1-4H,(H,7,8,9);1-6H;1-5H;2*1-4H;15*4H,1-3H3;2,5H,1,3H2/p+1.
What are the key properties of benzene;1H-benzimidazole;1,3-benzothiazole;2H-benzotriazole;4,5-dihydro-1H-pyrazole;1H-imidazo[1,2-a]pyridin-4-ium;1H-imidazo[4,5-b]pyridine;1H-indazole;isoquinoline;pentadecakis(2-methylpropane);1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline?
benzene;1H-benzimidazole;1,3-benzothiazole;2H-benzotriazole;4,5-dihydro-1H-pyrazole;1H-imidazo[1,2-a]pyridin-4-ium;1H-imidazo[4,5-b]pyridine;1H-indazole;isoquinoline;pentadecakis(2-methylpropane);1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline has a molecular weight of 2495.82 g/mol, XLogP of 43.77, 0 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1H-benzimidazole;1,3-benzothiazole;2H-benzotriazole;4,5-dihydro-1H-pyrazole;1H-imidazo[1,2-a]pyridin-4-ium;1H-imidazo[4,5-b]pyridine;1H-indazole;isoquinoline;pentadecakis(2-methylpropane);1H-pyrazolo[5,4-b]pyridine;pyridazine;pyridine;pyrimidine;quinoline;quinoxaline is sourced from PubChem (CID 158193851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).