4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethyl-3H-indol-1-ium

C96H105N6OS2+ — CID 160685914

IUPAC4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethyl-3H-indol-1-ium
SMILESCc1ccc2c(c1C)C(=O)CC2.Cc1ccc2c(c1C)CCC2.Cc1ccc2c(c1C)[N+](C)=CC2.Cc1ccc2c(ccn2C)c1C.Cc1ccc2ccccc2c1C.Cc1ccc2cccnc2c1C.Cc1ccc2nccnc2c1C.Cc1ccc2sccc2c1C.Cc1ccc2scnc2c1C
InChIInChI=1S/C12H12.C11H13N.C11H14N.C11H11N.C11H12O.C11H14.C10H10N2.C10H10S.C9H9NS/c1-9-7-8-11-5-3-4-6-12(11)10(9)2;1-8-4-5-11-10(9(8)2)6-7-12(11)3;1-8-4-5-10-6-7-12(3)11(10)9(8)2;1-8-5-6-10-4-3-7-12-11(10)9(8)2;1-7-3-4-9-5-6-10(12)11(9)8(7)2;1-8-6-7-10-4-3-5-11(10)9(8)2;1-7-3-4-9-10(8(7)2)12-6-5-11-9;1-7-3-4-10-9(8(7)2)5-6-11-10;1-6-3-4-8-9(7(6)2)10-5-11-8/h3-8H,1-2H3;4-7H,1-3H3;4-5,7H,6H2,1-3H3;3-7H,1-2H3;3-4H,5-6H2,1-2H3;6-7H,3-5H2,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3-5H,1-2H3/q;;+1;;;;;;
InChIKeyTUQWXTJPQWECNF-UHFFFAOYSA-N
MW1423.07 g/mol
LogP25.21
Rot. Bonds

About 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethyl-3H-indol-1-ium

4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethyl-3H-indol-1-ium (PubChem CID 160685914) has the molecular formula C96H105N6OS2+ and a molecular weight of 1423.07 g/mol. Its IUPAC name is 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethyl-3H-indol-1-ium.

Molecular Properties

Compound Name4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethyl-3H-indol-1-ium
PubChem CID160685914
Molecular FormulaC96H105N6OS2+
Molecular Weight1423.07 g/mol
Exact Mass1421.78
IUPAC Name4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethyl-3H-indol-1-ium
SMILESCc1ccc2c(c1C)C(=O)CC2.Cc1ccc2c(c1C)CCC2.Cc1ccc2c(c1C)[N+](C)=CC2.Cc1ccc2c(ccn2C)c1C.Cc1ccc2ccccc2c1C.Cc1ccc2cccnc2c1C.Cc1ccc2nccnc2c1C.Cc1ccc2sccc2c1C.Cc1ccc2scnc2c1C
InChIInChI=1S/C12H12.C11H13N.C11H14N.C11H11N.C11H12O.C11H14.C10H10N2.C10H10S.C9H9NS/c1-9-7-8-11-5-3-4-6-12(11)10(9)2;1-8-4-5-11-10(9(8)2)6-7-12(11)3;1-8-4-5-10-6-7-12(3)11(10)9(8)2;1-8-5-6-10-4-3-7-12-11(10)9(8)2;1-7-3-4-9-5-6-10(12)11(9)8(7)2;1-8-6-7-10-4-3-5-11(10)9(8)2;1-7-3-4-9-10(8(7)2)12-6-5-11-9;1-7-3-4-10-9(8(7)2)5-6-11-10;1-6-3-4-8-9(7(6)2)10-5-11-8/h3-8H,1-2H3;4-7H,1-3H3;4-5,7H,6H2,1-3H3;3-7H,1-2H3;3-4H,5-6H2,1-2H3;6-7H,3-5H2,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3-5H,1-2H3/q;;+1;;;;;;
InChIKeyTUQWXTJPQWECNF-UHFFFAOYSA-N
XLogP25.21
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001423.07
LogP ≤ 525.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethyl-3H-indol-1-ium with MolForge

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Related Compounds

12-Benzo[h]quinolin-8-yl-2-(12-isoquinolin-6-yl-[1]benzothiolo[2,3-a]carbazol-8-yl)-8-[12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 130369558
6-Dibenzothiophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole
CID 134534086
17-[8-(19-Oxo-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-9-yl)dibenzothiophen-3-yl]-5-phenyl-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-19-one
CID 138744477
17,19-Bis(9,9-diphenylfluoren-4-yl)-4,11-bis(1,3-thiazol-2-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
CID 155467306
9-(6-Carbazol-9-yl-9-dibenzothiophen-2-yl-10-naphthalen-2-ylanthracen-2-yl)carbazole;9-[6-carbazol-9-yl-9-(9,9-dimethylfluoren-1-yl)-10-naphthalen-2-ylanthracen-2-yl]carbazole;9-(6-carbazol-9-yl-9-naphthalen-2-yl-10-perylen-3-ylanthracen-2-yl)carbazole;9-[6-carbazol-9-yl-9-naphthalen-2-yl-10-(4-phenanthren-9-ylphenyl)anthracen-2-yl]carbazole;2-[2,6-di(carbazol-9-yl)-10-naphthalen-2-ylanthracen-9-yl]-1,10-phenanthroline;2-[4-[2,6-di(carbazol-9-yl)-10-naphthalen-2-ylanthracen-9-yl]phenyl]-1,3-benzothiazole
CID 157480447
3,8-Bis[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[2,3-b]pyrazine;3,8-bis(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 157847958
methane;bis(1-methyl-4-propan-2-ylbenzene);5-propan-2-yl-2H-benzimidazole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-ylquinoline;6-propan-2-ylquinoxaline;1,3,3-trimethyl-5-propan-2-ylindol-2-one
CID 158339685
2,9-Bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;iridium;bis(2-phenylpyridine);2-phenylpyridine;4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 159147918
6-[2-(2,3-dihydro-1H-inden-5-yl)-3-pyridinyl]-1,3-benzothiazole;4-[2-(2,3-dihydro-1H-inden-5-yl)-3-pyridinyl]quinoline;6-[2-(2,3-dihydro-1H-inden-5-yl)-3-pyridinyl]quinoxaline;2-(1-methyl-3H-inden-5-yl)-3-pyridin-4-ylpyridine;5-(3-pyridin-4-yl-2-pyridinyl)-2,3-dihydroinden-1-one
CID 159600996
2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;bis(9,9'-spirobi[fluorene]-2-yl)methanone;N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;tris(iridium);tris(2-phenylpyridine);4-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzothiophene
CID 159708760
2-[[4-(3,5-dihydro-1H-cyclopenta[f]isoindol-2-yl)cyclopenta-1,3-dien-1-yl]methylidene]indene-1,3-dione;2-[[4-(1,3-dihydrophenanthro[9,10-c]pyrrol-2-yl)cyclopenta-1,3-dien-1-yl]methylidene]indene-1,3-dione;2-[[4-(1,3-dihydropyrrolo[3,4-f][1,10]phenanthrolin-2-yl)cyclopenta-1,3-dien-1-yl]methylidene]indene-1,3-dione;2-[[4-(5,7-dihydroselenopheno[3,2-f]isoindol-6-yl)cyclopenta-1,3-dien-1-yl]methylidene]indene-1,3-dione;2-[[4-(5,7-dihydrotelluropheno[3,2-f]isoindol-6-yl)cyclopenta-1,3-dien-1-yl]methylidene]indene-1,3-dione;2-[[4-(5,7-dihydrothieno[3,2-f]isoindol-6-yl)cyclopenta-1,3-dien-1-yl]methylidene]indene-1,3-dione
CID 159737650
2,8-Bis[3-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[2,3-b]pyrazine;2,8-bis(3-naphtho[2,1-b][1]benzothiol-6-ylphenyl)-[1]benzothiolo[2,3-b]pyrazine
CID 159768794

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethyl-3H-indol-1-ium?
The IUPAC name of 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethyl-3H-indol-1-ium (CID 160685914) is 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethyl-3H-indol-1-ium.
What is the SMILES notation for 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethyl-3H-indol-1-ium?
The canonical SMILES for 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethyl-3H-indol-1-ium is Cc1ccc2c(c1C)C(=O)CC2.Cc1ccc2c(c1C)CCC2.Cc1ccc2c(c1C)[N+](C)=CC2.Cc1ccc2c(ccn2C)c1C.Cc1ccc2ccccc2c1C.Cc1ccc2cccnc2c1C.Cc1ccc2nccnc2c1C.Cc1ccc2sccc2c1C.Cc1ccc2scnc2c1C.
What is the InChIKey of 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethyl-3H-indol-1-ium?
The InChIKey is TUQWXTJPQWECNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12.C11H13N.C11H14N.C11H11N.C11H12O.C11H14.C10H10N2.C10H10S.C9H9NS/c1-9-7-8-11-5-3-4-6-12(11)10(9)2;1-8-4-5-11-10(9(8)2)6-7-12(11)3;1-8-4-5-10-6-7-12(3)11(10)9(8)2;1-8-5-6-10-4-3-7-12-11(10)9(8)2;1-7-3-4-9-5-6-10(12)11(9)8(7)2;1-8-6-7-10-4-3-5-11(10)9(8)2;1-7-3-4-9-10(8(7)2)12-6-5-11-9;1-7-3-4-10-9(8(7)2)5-6-11-10;1-6-3-4-8-9(7(6)2)10-5-11-8/h3-8H,1-2H3;4-7H,1-3H3;4-5,7H,6H2,1-3H3;3-7H,1-2H3;3-4H,5-6H2,1-2H3;6-7H,3-5H2,1-2H3;3-6H,1-2H3;3-6H,1-2H3;3-5H,1-2H3/q;;+1;;;;;;.
What are the key properties of 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethyl-3H-indol-1-ium?
4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethyl-3H-indol-1-ium has a molecular weight of 1423.07 g/mol, XLogP of 25.21, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3-benzothiazole;4,5-dimethyl-1-benzothiophene;4,5-dimethyl-2,3-dihydro-1H-indene;6,7-dimethyl-2,3-dihydroinden-1-one;1,2-dimethylnaphthalene;7,8-dimethylquinoline;5,6-dimethylquinoxaline;1,4,5-trimethylindole;1,6,7-trimethyl-3H-indol-1-ium is sourced from PubChem (CID 160685914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).