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

C137H179N9O5S — CID 157084687

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-tetrahydroquinoline
SMILESC1=CCC2=NONC2=C1.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)Cc1ccccc1-2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2scnc2c1.c1ccccc1
InChIInChI=1S/C13H10.C10H8.C9H11N.2C9H7N.C9H10.C8H6N2.C8H7N.C8H8O2.C7H5NS.C7H6O2.C6H6N2O.C6H6.C4H10.12C2H6/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;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;12*1-2/h1-8H,9H2;1-8H;1-2,4,6,10H,3,5,7H2;2*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;12*1-2H3
InChIKeyADYMQXZNNFLBIP-UHFFFAOYSA-N
MW2064.06 g/mol
LogP40.14
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-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-tetrahydroquinoline (PubChem CID 157084687) has the molecular formula C137H179N9O5S and a molecular weight of 2064.06 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-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-tetrahydroquinoline
PubChem CID157084687
Molecular FormulaC137H179N9O5S
Molecular Weight2064.06 g/mol
Exact Mass2062.37
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-tetrahydroquinoline
SMILESC1=CCC2=NONC2=C1.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)Cc1ccccc1-2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2scnc2c1.c1ccccc1
InChIInChI=1S/C13H10.C10H8.C9H11N.2C9H7N.C9H10.C8H6N2.C8H7N.C8H8O2.C7H5NS.C7H6O2.C6H6N2O.C6H6.C4H10.12C2H6/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;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;12*1-2/h1-8H,9H2;1-8H;1-2,4,6,10H,3,5,7H2;2*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;12*1-2H3
InChIKeyADYMQXZNNFLBIP-UHFFFAOYSA-N
XLogP40.14
TPSA162.81 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002064.06
LogP ≤ 540.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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-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;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
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;2,3-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
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
benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;3H-indole;2-methylpropane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 159236063

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-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-tetrahydroquinoline (CID 157084687) 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-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-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-tetrahydroquinoline is C1=CCC2=NONC2=C1.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)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-tetrahydroquinoline?
The InChIKey is ADYMQXZNNFLBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C10H8.C9H11N.2C9H7N.C9H10.C8H6N2.C8H7N.C8H8O2.C7H5NS.C7H6O2.C6H6N2O.C6H6.C4H10.12C2H6/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;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;12*1-2/h1-8H,9H2;1-8H;1-2,4,6,10H,3,5,7H2;2*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;12*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-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-tetrahydroquinoline has a molecular weight of 2064.06 g/mol, XLogP of 40.14, 0 rotatable bonds, 3 hydrogen bond donors, and 14 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-tetrahydroquinoline is sourced from PubChem (CID 157084687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).