benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;1,4-dihydro-2,1,3-benzoxadiazole;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline

C148H196N10O5S — CID 159121537

IUPACbenzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;1,4-dihydro-2,1,3-benzoxadiazole;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
SMILESC1=CCC2=NONC2=C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2scnc2c1.c1ccccc1
InChIInChI=1S/C13H10.C10H8.C9H11N.C9H7N.C9H11N.C9H7N.C9H10.C8H6N2.C8H7N.C8H8O2.C7H5NS.C7H6O2.C6H6N2O.C6H6.C4H10.13C2H6/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5-3-1;1-4(2)3;13*1-2/h1-8H,9H2;1-8H;1-2,4,6,10H,3,5,7H2;1-7H;1-4,10H,5-7H2;1-7H;1-2,4-5H,3,6-7H2;1-6H;1-6,9H;1-4H,5-6H2;1-5H;1-4H,5H2;1-3,7H,4H2;1-6H;4H,1-3H3;13*1-2H3
InChIKeyKFTFGJVJQSBVDD-UHFFFAOYSA-N
MW2227.33 g/mol
LogP42.50
Rot. Bonds

About benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;1,4-dihydro-2,1,3-benzoxadiazole;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline

benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;1,4-dihydro-2,1,3-benzoxadiazole;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline (PubChem CID 159121537) has the molecular formula C148H196N10O5S and a molecular weight of 2227.33 g/mol. Its IUPAC name is benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;1,4-dihydro-2,1,3-benzoxadiazole;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Namebenzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;1,4-dihydro-2,1,3-benzoxadiazole;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
PubChem CID159121537
Molecular FormulaC148H196N10O5S
Molecular Weight2227.33 g/mol
Exact Mass2225.51
IUPAC Namebenzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;1,4-dihydro-2,1,3-benzoxadiazole;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline
SMILESC1=CCC2=NONC2=C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2scnc2c1.c1ccccc1
InChIInChI=1S/C13H10.C10H8.C9H11N.C9H7N.C9H11N.C9H7N.C9H10.C8H6N2.C8H7N.C8H8O2.C7H5NS.C7H6O2.C6H6N2O.C6H6.C4H10.13C2H6/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5-3-1;1-4(2)3;13*1-2/h1-8H,9H2;1-8H;1-2,4,6,10H,3,5,7H2;1-7H;1-4,10H,5-7H2;1-7H;1-2,4-5H,3,6-7H2;1-6H;1-6,9H;1-4H,5-6H2;1-5H;1-4H,5H2;1-3,7H,4H2;1-6H;4H,1-3H3;13*1-2H3
InChIKeyKFTFGJVJQSBVDD-UHFFFAOYSA-N
XLogP42.50
TPSA174.84 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002227.33
LogP ≤ 542.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;1,4-dihydro-2,1,3-benzoxadiazole;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline with MolForge

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Related Compounds

benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;1,4-dihydro-2,1,3-benzoxadiazole;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline
CID 157084687
benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;1,4-dihydro-2,1,3-benzoxadiazole;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;methane;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 157145185
benzene;2H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 157440457
benzene;1,3-benzodioxole;1,3-benzothiazole;2,4-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;methane;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 157768343
benzene;1H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;2,4-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;methane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline
CID 157823094
benzene;2H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 157982512
benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;1,4-dihydro-2,1,3-benzoxadiazole;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 158401522
1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indole;nonakis(2,2-dimethylpropane);1H-indole;isoquinoline;methane;2-methylidene-1,3-dihydro-2,1-benzothiazole 2-oxide;2-methylidene-1,3-dihydro-2lambda6,1,3-benzothiadiazole 2-oxide;1,2,3,4-tetrahydroquinoline
CID 158423522
ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;7-methylquinoline;8-methylquinoline;3-methyl-1H-quinolin-2-one
CID 158508043
benzene;1,3-benzodioxole;1,3-benzothiazole;2H-benzotriazole;2,3-dihydro-1,4-benzodioxine;1,4-dihydro-2,1,3-benzoxadiazole;2,3-dihydro-1H-indene;ethane;isoquinoline;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline
CID 159118147
benzene;1,3-benzodioxole;1,3-benzothiazole;2,4-dihydro-1H-benzimidazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 159143467
benzene;2H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;methane;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 159206210

Frequently Asked Questions

What is the IUPAC name of benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;1,4-dihydro-2,1,3-benzoxadiazole;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?
The IUPAC name of benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;1,4-dihydro-2,1,3-benzoxadiazole;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline (CID 159121537) is benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;1,4-dihydro-2,1,3-benzoxadiazole;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;1,4-dihydro-2,1,3-benzoxadiazole;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?
The canonical SMILES for benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;1,4-dihydro-2,1,3-benzoxadiazole;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline is C1=CCC2=NONC2=C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.c1ccc2[nH]ccc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2scnc2c1.c1ccccc1.
What is the InChIKey of benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;1,4-dihydro-2,1,3-benzoxadiazole;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?
The InChIKey is KFTFGJVJQSBVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C10H8.C9H11N.C9H7N.C9H11N.C9H7N.C9H10.C8H6N2.C8H7N.C8H8O2.C7H5NS.C7H6O2.C6H6N2O.C6H6.C4H10.13C2H6/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5-3-1;1-4(2)3;13*1-2/h1-8H,9H2;1-8H;1-2,4,6,10H,3,5,7H2;1-7H;1-4,10H,5-7H2;1-7H;1-2,4-5H,3,6-7H2;1-6H;1-6,9H;1-4H,5-6H2;1-5H;1-4H,5H2;1-3,7H,4H2;1-6H;4H,1-3H3;13*1-2H3.
What are the key properties of benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;1,4-dihydro-2,1,3-benzoxadiazole;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline?
benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;1,4-dihydro-2,1,3-benzoxadiazole;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline has a molecular weight of 2227.33 g/mol, XLogP of 42.50, 0 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;1,4-dihydro-2,1,3-benzoxadiazole;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 159121537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).