benzene;bis(1H-benzimidazole);1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-bis(ethenyl)naphthalene-1,4-dione;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;indene-1,3-dione;1H-indole;isoquinoline;naphthalene;quinoline

C181H223N13O13S — CID 167548834

About benzene;bis(1H-benzimidazole);1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-bis(ethenyl)naphthalene-1,4-dione;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;indene-1,3-dione;1H-indole;isoquinoline;naphthalene;quinoline

benzene;bis(1H-benzimidazole);1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-bis(ethenyl)naphthalene-1,4-dione;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;indene-1,3-dione;1H-indole;isoquinoline;naphthalene;quinoline (PubChem CID 167548834) has the molecular formula C181H223N13O13S and a molecular weight of 2820.92 g/mol. Its IUPAC name is benzene;bis(1H-benzimidazole);1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-bis(ethenyl)naphthalene-1,4-dione;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;indene-1,3-dione;1H-indole;isoquinoline;naphthalene;quinoline.

Molecular Properties

• Compound Name: benzene;bis(1H-benzimidazole);1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-bis(ethenyl)naphthalene-1,4-dione;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;indene-1,3-dione;1H-indole;isoquinoline;naphthalene;quinoline
• PubChem CID: 167548834
• Molecular Formula: C181H223N13O13S
• Molecular Weight: 2820.92 g/mol
• Exact Mass: 2818.69
• IUPAC Name: benzene;bis(1H-benzimidazole);1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-bis(ethenyl)naphthalene-1,4-dione;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;indene-1,3-dione;1H-indole;isoquinoline;naphthalene;quinoline
• SMILES: C=CC1=C(C=C)C(=O)c2ccccc2C1=O.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CC(=O)c2ccccc21.O=c1[nH]c2ccccc2o1.O=c1ccc2ccccc2o1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1ccccc1
• InChI: InChI=1S/C14H10O2.C10H8.2C9H7N.2C9H6O2.C9H10.C8H7N.C8H8O.3C7H6N2.C7H5NO2.C7H7NO.C7H5NO.C7H5NS.C7H6O2.C6H6.17C2H6/c1-3-9-10(4-2)14(16)12-8-6-5-7-11(12)13(9)15;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;10-9-6-5-7-3-1-2-4-8(7)11-9;10-8-5-9(11)7-4-2-1-3-6(7)8;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;9-7-8-5-3-1-2-4-6(5)10-7;4*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;17*1-2/h3-8H,1-2H2;1-8H;2*1-7H;1-6H;1-4H,5H2;1-2,4-5H,3,6-7H2;1-6,9H;1-4H,5-6H2;3*1-5H,(H,8,9);1-4H,(H,8,9);1-4,8H,5H2;2*1-5H;1-4H,5H2;1-6H;17*1-2H3
• InChIKey: CDNMKZIXKNFZGY-UHFFFAOYSA-N
• XLogP: 51.19
• TPSA: 359.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 2
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2820.92
LogP ≤ 5	51.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;bis(1H-benzimidazole);1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-bis(ethenyl)naphthalene-1,4-dione;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;indene-1,3-dione;1H-indole;isoquinoline;naphthalene;quinoline?

The IUPAC name of benzene;bis(1H-benzimidazole);1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-bis(ethenyl)naphthalene-1,4-dione;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;indene-1,3-dione;1H-indole;isoquinoline;naphthalene;quinoline (CID 167548834) is benzene;bis(1H-benzimidazole);1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-bis(ethenyl)naphthalene-1,4-dione;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;indene-1,3-dione;1H-indole;isoquinoline;naphthalene;quinoline.

What is the SMILES notation for benzene;bis(1H-benzimidazole);1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-bis(ethenyl)naphthalene-1,4-dione;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;indene-1,3-dione;1H-indole;isoquinoline;naphthalene;quinoline?

The canonical SMILES for benzene;bis(1H-benzimidazole);1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-bis(ethenyl)naphthalene-1,4-dione;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;indene-1,3-dione;1H-indole;isoquinoline;naphthalene;quinoline is C=CC1=C(C=C)C(=O)c2ccccc2C1=O.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1CC(=O)c2ccccc21.O=c1[nH]c2ccccc2o1.O=c1ccc2ccccc2o1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.c1ccccc1.

What is the InChIKey of benzene;bis(1H-benzimidazole);1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-bis(ethenyl)naphthalene-1,4-dione;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;indene-1,3-dione;1H-indole;isoquinoline;naphthalene;quinoline?

The InChIKey is CDNMKZIXKNFZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O2.C10H8.2C9H7N.2C9H6O2.C9H10.C8H7N.C8H8O.3C7H6N2.C7H5NO2.C7H7NO.C7H5NO.C7H5NS.C7H6O2.C6H6.17C2H6/c1-3-9-10(4-2)14(16)12-8-6-5-7-11(12)13(9)15;1-2-6-10-8-4-3-7-9(10)5-1;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;10-9-6-5-7-3-1-2-4-8(7)11-9;10-8-5-9(11)7-4-2-1-3-6(7)8;1-2-5-9-7-3-6-8(9)4-1;2*1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;9-7-8-5-3-1-2-4-6(5)10-7;4*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;17*1-2/h3-8H,1-2H2;1-8H;2*1-7H;1-6H;1-4H,5H2;1-2,4-5H,3,6-7H2;1-6,9H;1-4H,5-6H2;3*1-5H,(H,8,9);1-4H,(H,8,9);1-4,8H,5H2;2*1-5H;1-4H,5H2;1-6H;17*1-2H3.

What are the key properties of benzene;bis(1H-benzimidazole);1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-bis(ethenyl)naphthalene-1,4-dione;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;indene-1,3-dione;1H-indole;isoquinoline;naphthalene;quinoline?

benzene;bis(1H-benzimidazole);1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-bis(ethenyl)naphthalene-1,4-dione;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;indene-1,3-dione;1H-indole;isoquinoline;naphthalene;quinoline has a molecular weight of 2820.92 g/mol, XLogP of 51.19, 2 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;bis(1H-benzimidazole);1,3-benzodioxole;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2,3-bis(ethenyl)naphthalene-1,4-dione;chromen-2-one;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;ethane;1H-indazole;indene-1,3-dione;1H-indole;isoquinoline;naphthalene;quinoline is sourced from PubChem (CID 167548834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).