ethane;bis(2-methyl-1,3-benzothiazole);bis(2-methyl-1,3-benzoxazole);tris(5-methylpyrido[3,2-b]indole)

C96H142N10O2S2 — CID 161040195

IUPACethane;bis(2-methyl-1,3-benzothiazole);bis(2-methyl-1,3-benzoxazole);tris(5-methylpyrido[3,2-b]indole)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1nc2ccccc2o1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1nc2ccccc2s1.Cn1c2ccccc2c2ncccc21.Cn1c2ccccc2c2ncccc21.Cn1c2ccccc2c2ncccc21
InChIInChI=1S/3C12H10N2.2C8H7NO.2C8H7NS.14C2H6/c3*1-14-10-6-3-2-5-9(10)12-11(14)7-4-8-13-12;4*1-6-9-7-4-2-3-5-8(7)10-6;14*1-2/h3*2-8H,1H3;4*2-5H,1H3;14*1-2H3
InChIKeyUATYDKNCPRBWOR-UHFFFAOYSA-N
MW1532.39 g/mol
LogP32.03
Rot. Bonds

About ethane;bis(2-methyl-1,3-benzothiazole);bis(2-methyl-1,3-benzoxazole);tris(5-methylpyrido[3,2-b]indole)

ethane;bis(2-methyl-1,3-benzothiazole);bis(2-methyl-1,3-benzoxazole);tris(5-methylpyrido[3,2-b]indole) (PubChem CID 161040195) has the molecular formula C96H142N10O2S2 and a molecular weight of 1532.39 g/mol. Its IUPAC name is ethane;bis(2-methyl-1,3-benzothiazole);bis(2-methyl-1,3-benzoxazole);tris(5-methylpyrido[3,2-b]indole).

Molecular Properties

Compound Nameethane;bis(2-methyl-1,3-benzothiazole);bis(2-methyl-1,3-benzoxazole);tris(5-methylpyrido[3,2-b]indole)
PubChem CID161040195
Molecular FormulaC96H142N10O2S2
Molecular Weight1532.39 g/mol
Exact Mass1531.08
IUPAC Nameethane;bis(2-methyl-1,3-benzothiazole);bis(2-methyl-1,3-benzoxazole);tris(5-methylpyrido[3,2-b]indole)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1nc2ccccc2o1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1nc2ccccc2s1.Cn1c2ccccc2c2ncccc21.Cn1c2ccccc2c2ncccc21.Cn1c2ccccc2c2ncccc21
InChIInChI=1S/3C12H10N2.2C8H7NO.2C8H7NS.14C2H6/c3*1-14-10-6-3-2-5-9(10)12-11(14)7-4-8-13-12;4*1-6-9-7-4-2-3-5-8(7)10-6;14*1-2/h3*2-8H,1H3;4*2-5H,1H3;14*1-2H3
InChIKeyUATYDKNCPRBWOR-UHFFFAOYSA-N
XLogP32.03
TPSA131.30 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001532.39
LogP ≤ 532.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Related Compounds

2-[6-(1,3-Benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole
CID 155645298
tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157473702
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;4-hydroxy-3-methylpent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157503583
tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157506265
tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157683637
tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;1-phenylisoquinoline;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157820441
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158078406
tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158259623
tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158281340
2-(1,3-benzothiazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(1,3-benzoxazol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2-(3H-indol-2-ylmethyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[(5-methyl-1,3-thiazol-2-yl)methyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(3H-pyrrol-2-ylmethyl)cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-(3H-pyrrol-2-yl)propyl]cyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-[3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propyl]cyclohexa-2,5-diene-1,4-dione
CID 158905998
1-methyl-2-(2-methylphenyl)benzotriazol-1-ium;2-(2-methylphenyl)-1,3-benzothiazole;2-(2-methylphenyl)-1,3-benzoxazole;(2E)-1-methyl-2-[2-(trifluoromethyl)prop-2-enylidene]imidazol-3-ide;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(Z)-4-oxopent-2-en-2-olate;(Z)-4-oxo-3-phenylpent-2-en-2-olate;1-pyrazin-2-ylethanone
CID 158915645
CID 159386640
CID 159386640

Frequently Asked Questions

What is the IUPAC name of ethane;bis(2-methyl-1,3-benzothiazole);bis(2-methyl-1,3-benzoxazole);tris(5-methylpyrido[3,2-b]indole)?
The IUPAC name of ethane;bis(2-methyl-1,3-benzothiazole);bis(2-methyl-1,3-benzoxazole);tris(5-methylpyrido[3,2-b]indole) (CID 161040195) is ethane;bis(2-methyl-1,3-benzothiazole);bis(2-methyl-1,3-benzoxazole);tris(5-methylpyrido[3,2-b]indole).
What is the SMILES notation for ethane;bis(2-methyl-1,3-benzothiazole);bis(2-methyl-1,3-benzoxazole);tris(5-methylpyrido[3,2-b]indole)?
The canonical SMILES for ethane;bis(2-methyl-1,3-benzothiazole);bis(2-methyl-1,3-benzoxazole);tris(5-methylpyrido[3,2-b]indole) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1nc2ccccc2o1.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1nc2ccccc2s1.Cn1c2ccccc2c2ncccc21.Cn1c2ccccc2c2ncccc21.Cn1c2ccccc2c2ncccc21.
What is the InChIKey of ethane;bis(2-methyl-1,3-benzothiazole);bis(2-methyl-1,3-benzoxazole);tris(5-methylpyrido[3,2-b]indole)?
The InChIKey is UATYDKNCPRBWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H10N2.2C8H7NO.2C8H7NS.14C2H6/c3*1-14-10-6-3-2-5-9(10)12-11(14)7-4-8-13-12;4*1-6-9-7-4-2-3-5-8(7)10-6;14*1-2/h3*2-8H,1H3;4*2-5H,1H3;14*1-2H3.
What are the key properties of ethane;bis(2-methyl-1,3-benzothiazole);bis(2-methyl-1,3-benzoxazole);tris(5-methylpyrido[3,2-b]indole)?
ethane;bis(2-methyl-1,3-benzothiazole);bis(2-methyl-1,3-benzoxazole);tris(5-methylpyrido[3,2-b]indole) has a molecular weight of 1532.39 g/mol, XLogP of 32.03, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(2-methyl-1,3-benzothiazole);bis(2-methyl-1,3-benzoxazole);tris(5-methylpyrido[3,2-b]indole) is sourced from PubChem (CID 161040195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).