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

C118H157N11O5S — CID 159118147

About 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

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 (PubChem CID 159118147) has the molecular formula C118H157N11O5S and a molecular weight of 1841.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159118147
• Molecular Formula: C118H157N11O5S
• Molecular Weight: 1841.69 g/mol
• Exact Mass: 1840.21
• IUPAC Name: 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
• SMILES: C1=CCC2=NONC2=C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2n[nH]nc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2scnc2c1.c1ccccc1
• InChI: InChI=1S/C10H8.C9H11N.2C9H7N.C9H10.C8H6N2.C8H8O2.C7H5NS.C7H6O2.C6H5N3.C6H6N2O.C6H6.12C2H6/c1-2-6-10-8-4-3-7-9(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;2*1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5-3-1;12*1-2/h1-8H;1-2,4,6,10H,3,5,7H2;2*1-7H;1-2,4-5H,3,6-7H2;1-6H;1-4H,5-6H2;1-5H;1-4H,5H2;1-4H,(H,7,8,9);1-3,7H,4H2;1-6H;12*1-2H3
• InChIKey: KFIOUVFYULUIMI-UHFFFAOYSA-N
• XLogP: 34.01
• TPSA: 188.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1841.69
LogP ≤ 5	34.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C1=CCC2=NONC2=C1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCN2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2n[nH]nc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2scnc2c1.c1ccccc1.

What is the InChIKey of 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?

The InChIKey is KFIOUVFYULUIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C9H11N.2C9H7N.C9H10.C8H6N2.C8H8O2.C7H5NS.C7H6O2.C6H5N3.C6H6N2O.C6H6.12C2H6/c1-2-6-10-8-4-3-7-9(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;2*1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-7-6(3-1)8-5-9-7;2*1-2-4-6-5(3-1)7-9-8-6;1-2-4-6-5-3-1;12*1-2/h1-8H;1-2,4,6,10H,3,5,7H2;2*1-7H;1-2,4-5H,3,6-7H2;1-6H;1-4H,5-6H2;1-5H;1-4H,5H2;1-4H,(H,7,8,9);1-3,7H,4H2;1-6H;12*1-2H3.

What are the key properties of 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?

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 has a molecular weight of 1841.69 g/mol, XLogP of 34.01, 0 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159118147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).