4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);ethane;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline

C102H174N2O6S2 — CID 157420493

IUPAC4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);ethane;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCCC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1cnc2c(c1)CCCC2
InChIInChI=1S/2C9H11N.2C9H10O.2C9H10S.2C8H8O2.16C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;5*1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;16*1-2/h3,5,7H,1-2,4,6H2;5-7H,1-4H2;4*1-4H,5-7H2;2*1-4H,5-6H2;16*1-2H3
InChIKeyBPIPYTMUYKFQKY-UHFFFAOYSA-N
MW1588.66 g/mol
LogP31.82
Rot. Bonds

About 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);ethane;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline

4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);ethane;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline (PubChem CID 157420493) has the molecular formula C102H174N2O6S2 and a molecular weight of 1588.66 g/mol. Its IUPAC name is 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);ethane;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);ethane;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
PubChem CID157420493
Molecular FormulaC102H174N2O6S2
Molecular Weight1588.66 g/mol
Exact Mass1587.28
IUPAC Name4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);ethane;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCCC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1cnc2c(c1)CCCC2
InChIInChI=1S/2C9H11N.2C9H10O.2C9H10S.2C8H8O2.16C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;5*1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;16*1-2/h3,5,7H,1-2,4,6H2;5-7H,1-4H2;4*1-4H,5-7H2;2*1-4H,5-6H2;16*1-2H3
InChIKeyBPIPYTMUYKFQKY-UHFFFAOYSA-N
XLogP31.82
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001588.66
LogP ≤ 531.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);ethane;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline with MolForge

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Related Compounds

2-[6-[4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]-1-[6-[4-[(E)-2-phenyl-1-(4-phenylmethoxyphenyl)but-1-enyl]phenoxy]-1-pyridin-2-ylhexyl]sulfanylhexyl]pyridine
CID 88340360
2-[6-[4-(1,2-Diphenylbut-1-enyl)phenoxy]-1-[6-[4-(1,2-diphenylbut-1-enyl)phenoxy]-1-pyridin-2-ylhexyl]sulfanylhexyl]pyridine
CID 140392609
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
CID 157101281
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);ethane;isoquinoline;quinazoline;quinoline;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline
CID 157416008
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;naphthalene;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
CID 158153024
2,3,3a,4,5,6,7,7a-octahydro-1H-indene;4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;naphthalene;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
CID 158443956
1,3-benzodioxole;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;2,3-dihydro-1H-indole;3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
CID 158465584
1,3-benzodioxole;3,4-dihydro-2H-chromene;6,7-dihydro-5H-cyclopenta[b]pyridine;6,7-dihydro-5H-cyclopenta[c]pyridine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
CID 158471358
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
CID 158652779
1,3-benzodioxole;2,3-dihydro-1-benzofuran;1H-indene;3H-indole;quinoline
CID 159271279
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;ethane;isoquinoline;quinoline;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
CID 159665157
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;3,4-dihydro-1H-isothiochromene;3,4-dihydro-2H-thiochromene;ethane;quinoline;1,2,3,4-tetrahydroisoquinoline;5,6,7,8-tetrahydroisoquinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline
CID 159713865

Frequently Asked Questions

What is the IUPAC name of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);ethane;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
The IUPAC name of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);ethane;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline (CID 157420493) is 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);ethane;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);ethane;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);ethane;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2c(cn1)CCCC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCOC2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)CCSC2.c1ccc2c(c1)COCO2.c1ccc2c(c1)OCCO2.c1cnc2c(c1)CCCC2.
What is the InChIKey of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);ethane;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
The InChIKey is BPIPYTMUYKFQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11N.2C9H10O.2C9H10S.2C8H8O2.16C2H6/c1-2-6-9-8(4-1)5-3-7-10-9;5*1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;16*1-2/h3,5,7H,1-2,4,6H2;5-7H,1-4H2;4*1-4H,5-7H2;2*1-4H,5-6H2;16*1-2H3.
What are the key properties of 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);ethane;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline?
4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);ethane;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline has a molecular weight of 1588.66 g/mol, XLogP of 31.82, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1,3-benzodioxine;2,3-dihydro-1,4-benzodioxine;bis(3,4-dihydro-1H-isochromene);bis(3,4-dihydro-1H-isothiochromene);ethane;5,6,7,8-tetrahydroisoquinoline;5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 157420493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).