4,7-dimethyl-1,3-benzodioxole;4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);bis(4,7-dimethyl-1,3-benzothiazole);bis(2,5-dimethyl-1,3-benzoxazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;bis(5,8-dimethylquinoline);ethane;bis(2,3,5,6-tetramethylthieno[3,2-b]furan);bis(2,3,5,6-tetramethylthieno[3,2-b]thiophene)

C177H256N10O8S11 — CID 157417458

IUPAC4,7-dimethyl-1,3-benzodioxole;4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);bis(4,7-dimethyl-1,3-benzothiazole);bis(2,5-dimethyl-1,3-benzoxazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;bis(5,8-dimethylquinoline);ethane;bis(2,3,5,6-tetramethylthieno[3,2-b]furan);bis(2,3,5,6-tetramethylthieno[3,2-b]thiophene)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(C)c2c1OCCO2.Cc1ccc(C)c2c1OCO2.Cc1ccc(C)c2ncccc12.Cc1ccc(C)c2ncccc12.Cc1ccc(C)c2nsnc12.Cc1ccc(C)c2scnc12.Cc1ccc(C)c2scnc12.Cc1ccc2oc(C)nc2c1.Cc1ccc2oc(C)nc2c1.Cc1ccc2sc(C)nc2c1.Cc1ccc2sc(C)nc2c1.Cc1oc2c(C)c(C)sc2c1C.Cc1oc2c(C)c(C)sc2c1C.Cc1sc2c(C)c(C)sc2c1C.Cc1sc2c(C)c(C)sc2c1C
InChIInChI=1S/2C11H11N.C10H12O2.2C10H12OS.2C10H12S2.2C9H9NO.4C9H9NS.C9H10O2.C8H8N2S.17C2H6/c2*1-8-5-6-9(2)11-10(8)4-3-7-12-11;1-7-3-4-8(2)10-9(7)11-5-6-12-10;2*1-5-7(3)11-9-6(2)8(4)12-10(5)9;2*1-5-7(3)11-10-6(2)8(4)12-9(5)10;2*1-6-3-4-9-8(5-6)10-7(2)11-9;2*1-6-3-4-7(2)9-8(6)10-5-11-9;2*1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-7(2)9-8(6)10-5-11-9;1-5-3-4-6(2)8-7(5)9-11-10-8;17*1-2/h2*3-7H,1-2H3;3-4H,5-6H2,1-2H3;4*1-4H3;6*3-5H,1-2H3;3-4H,5H2,1-2H3;3-4H,1-2H3;17*1-2H3
InChIKeyBPACBQBTCFVQMI-UHFFFAOYSA-N
MW3004.79 g/mol
LogP61.95
Rot. Bonds

About 4,7-dimethyl-1,3-benzodioxole;4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);bis(4,7-dimethyl-1,3-benzothiazole);bis(2,5-dimethyl-1,3-benzoxazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;bis(5,8-dimethylquinoline);ethane;bis(2,3,5,6-tetramethylthieno[3,2-b]furan);bis(2,3,5,6-tetramethylthieno[3,2-b]thiophene)

4,7-dimethyl-1,3-benzodioxole;4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);bis(4,7-dimethyl-1,3-benzothiazole);bis(2,5-dimethyl-1,3-benzoxazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;bis(5,8-dimethylquinoline);ethane;bis(2,3,5,6-tetramethylthieno[3,2-b]furan);bis(2,3,5,6-tetramethylthieno[3,2-b]thiophene) (PubChem CID 157417458) has the molecular formula C177H256N10O8S11 and a molecular weight of 3004.79 g/mol. Its IUPAC name is 4,7-dimethyl-1,3-benzodioxole;4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);bis(4,7-dimethyl-1,3-benzothiazole);bis(2,5-dimethyl-1,3-benzoxazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;bis(5,8-dimethylquinoline);ethane;bis(2,3,5,6-tetramethylthieno[3,2-b]furan);bis(2,3,5,6-tetramethylthieno[3,2-b]thiophene).

Molecular Properties

Compound Name4,7-dimethyl-1,3-benzodioxole;4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);bis(4,7-dimethyl-1,3-benzothiazole);bis(2,5-dimethyl-1,3-benzoxazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;bis(5,8-dimethylquinoline);ethane;bis(2,3,5,6-tetramethylthieno[3,2-b]furan);bis(2,3,5,6-tetramethylthieno[3,2-b]thiophene)
PubChem CID157417458
Molecular FormulaC177H256N10O8S11
Molecular Weight3004.79 g/mol
Exact Mass3001.69
IUPAC Name4,7-dimethyl-1,3-benzodioxole;4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);bis(4,7-dimethyl-1,3-benzothiazole);bis(2,5-dimethyl-1,3-benzoxazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;bis(5,8-dimethylquinoline);ethane;bis(2,3,5,6-tetramethylthieno[3,2-b]furan);bis(2,3,5,6-tetramethylthieno[3,2-b]thiophene)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(C)c2c1OCCO2.Cc1ccc(C)c2c1OCO2.Cc1ccc(C)c2ncccc12.Cc1ccc(C)c2ncccc12.Cc1ccc(C)c2nsnc12.Cc1ccc(C)c2scnc12.Cc1ccc(C)c2scnc12.Cc1ccc2oc(C)nc2c1.Cc1ccc2oc(C)nc2c1.Cc1ccc2sc(C)nc2c1.Cc1ccc2sc(C)nc2c1.Cc1oc2c(C)c(C)sc2c1C.Cc1oc2c(C)c(C)sc2c1C.Cc1sc2c(C)c(C)sc2c1C.Cc1sc2c(C)c(C)sc2c1C
InChIInChI=1S/2C11H11N.C10H12O2.2C10H12OS.2C10H12S2.2C9H9NO.4C9H9NS.C9H10O2.C8H8N2S.17C2H6/c2*1-8-5-6-9(2)11-10(8)4-3-7-12-11;1-7-3-4-8(2)10-9(7)11-5-6-12-10;2*1-5-7(3)11-9-6(2)8(4)12-10(5)9;2*1-5-7(3)11-10-6(2)8(4)12-9(5)10;2*1-6-3-4-9-8(5-6)10-7(2)11-9;2*1-6-3-4-7(2)9-8(6)10-5-11-9;2*1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-7(2)9-8(6)10-5-11-9;1-5-3-4-6(2)8-7(5)9-11-10-8;17*1-2/h2*3-7H,1-2H3;3-4H,5-6H2,1-2H3;4*1-4H3;6*3-5H,1-2H3;3-4H,5H2,1-2H3;3-4H,1-2H3;17*1-2H3
InChIKeyBPACBQBTCFVQMI-UHFFFAOYSA-N
XLogP61.95
TPSA218.38 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds
Heavy Atoms206
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003004.79
LogP ≤ 561.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Analyze 4,7-dimethyl-1,3-benzodioxole;4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);bis(4,7-dimethyl-1,3-benzothiazole);bis(2,5-dimethyl-1,3-benzoxazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;bis(5,8-dimethylquinoline);ethane;bis(2,3,5,6-tetramethylthieno[3,2-b]furan);bis(2,3,5,6-tetramethylthieno[3,2-b]thiophene) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-1,3-benzodioxole;4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);bis(4,7-dimethyl-1,3-benzothiazole);bis(2,5-dimethyl-1,3-benzoxazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;bis(5,8-dimethylquinoline);ethane;bis(2,3,5,6-tetramethylthieno[3,2-b]furan);bis(2,3,5,6-tetramethylthieno[3,2-b]thiophene)?
The IUPAC name of 4,7-dimethyl-1,3-benzodioxole;4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);bis(4,7-dimethyl-1,3-benzothiazole);bis(2,5-dimethyl-1,3-benzoxazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;bis(5,8-dimethylquinoline);ethane;bis(2,3,5,6-tetramethylthieno[3,2-b]furan);bis(2,3,5,6-tetramethylthieno[3,2-b]thiophene) (CID 157417458) is 4,7-dimethyl-1,3-benzodioxole;4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);bis(4,7-dimethyl-1,3-benzothiazole);bis(2,5-dimethyl-1,3-benzoxazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;bis(5,8-dimethylquinoline);ethane;bis(2,3,5,6-tetramethylthieno[3,2-b]furan);bis(2,3,5,6-tetramethylthieno[3,2-b]thiophene).
What is the SMILES notation for 4,7-dimethyl-1,3-benzodioxole;4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);bis(4,7-dimethyl-1,3-benzothiazole);bis(2,5-dimethyl-1,3-benzoxazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;bis(5,8-dimethylquinoline);ethane;bis(2,3,5,6-tetramethylthieno[3,2-b]furan);bis(2,3,5,6-tetramethylthieno[3,2-b]thiophene)?
The canonical SMILES for 4,7-dimethyl-1,3-benzodioxole;4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);bis(4,7-dimethyl-1,3-benzothiazole);bis(2,5-dimethyl-1,3-benzoxazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;bis(5,8-dimethylquinoline);ethane;bis(2,3,5,6-tetramethylthieno[3,2-b]furan);bis(2,3,5,6-tetramethylthieno[3,2-b]thiophene) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc(C)c2c1OCCO2.Cc1ccc(C)c2c1OCO2.Cc1ccc(C)c2ncccc12.Cc1ccc(C)c2ncccc12.Cc1ccc(C)c2nsnc12.Cc1ccc(C)c2scnc12.Cc1ccc(C)c2scnc12.Cc1ccc2oc(C)nc2c1.Cc1ccc2oc(C)nc2c1.Cc1ccc2sc(C)nc2c1.Cc1ccc2sc(C)nc2c1.Cc1oc2c(C)c(C)sc2c1C.Cc1oc2c(C)c(C)sc2c1C.Cc1sc2c(C)c(C)sc2c1C.Cc1sc2c(C)c(C)sc2c1C.
What is the InChIKey of 4,7-dimethyl-1,3-benzodioxole;4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);bis(4,7-dimethyl-1,3-benzothiazole);bis(2,5-dimethyl-1,3-benzoxazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;bis(5,8-dimethylquinoline);ethane;bis(2,3,5,6-tetramethylthieno[3,2-b]furan);bis(2,3,5,6-tetramethylthieno[3,2-b]thiophene)?
The InChIKey is BPACBQBTCFVQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H11N.C10H12O2.2C10H12OS.2C10H12S2.2C9H9NO.4C9H9NS.C9H10O2.C8H8N2S.17C2H6/c2*1-8-5-6-9(2)11-10(8)4-3-7-12-11;1-7-3-4-8(2)10-9(7)11-5-6-12-10;2*1-5-7(3)11-9-6(2)8(4)12-10(5)9;2*1-5-7(3)11-10-6(2)8(4)12-9(5)10;2*1-6-3-4-9-8(5-6)10-7(2)11-9;2*1-6-3-4-7(2)9-8(6)10-5-11-9;2*1-6-3-4-9-8(5-6)10-7(2)11-9;1-6-3-4-7(2)9-8(6)10-5-11-9;1-5-3-4-6(2)8-7(5)9-11-10-8;17*1-2/h2*3-7H,1-2H3;3-4H,5-6H2,1-2H3;4*1-4H3;6*3-5H,1-2H3;3-4H,5H2,1-2H3;3-4H,1-2H3;17*1-2H3.
What are the key properties of 4,7-dimethyl-1,3-benzodioxole;4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);bis(4,7-dimethyl-1,3-benzothiazole);bis(2,5-dimethyl-1,3-benzoxazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;bis(5,8-dimethylquinoline);ethane;bis(2,3,5,6-tetramethylthieno[3,2-b]furan);bis(2,3,5,6-tetramethylthieno[3,2-b]thiophene)?
4,7-dimethyl-1,3-benzodioxole;4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);bis(4,7-dimethyl-1,3-benzothiazole);bis(2,5-dimethyl-1,3-benzoxazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;bis(5,8-dimethylquinoline);ethane;bis(2,3,5,6-tetramethylthieno[3,2-b]furan);bis(2,3,5,6-tetramethylthieno[3,2-b]thiophene) has a molecular weight of 3004.79 g/mol, XLogP of 61.95, 0 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1,3-benzodioxole;4,7-dimethyl-2,1,3-benzothiadiazole;bis(2,5-dimethyl-1,3-benzothiazole);bis(4,7-dimethyl-1,3-benzothiazole);bis(2,5-dimethyl-1,3-benzoxazole);5,8-dimethyl-2,3-dihydro-1,4-benzodioxine;bis(5,8-dimethylquinoline);ethane;bis(2,3,5,6-tetramethylthieno[3,2-b]furan);bis(2,3,5,6-tetramethylthieno[3,2-b]thiophene) is sourced from PubChem (CID 157417458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).