1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;1,2-bis(trifluoromethyl)benzene;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;1-chloro-4-fluorobenzene;1,4-dichlorobenzene;1,4-difluorobenzene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;1,4-dimethoxybenzene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline;1,2-xylene;1,4-xylene

C314H459Cl6F9N12O14S — CID 159842878

About 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;1,2-bis(trifluoromethyl)benzene;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;1-chloro-4-fluorobenzene;1,4-dichlorobenzene;1,4-difluorobenzene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;1,4-dimethoxybenzene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline;1,2-xylene;1,4-xylene

1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;1,2-bis(trifluoromethyl)benzene;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;1-chloro-4-fluorobenzene;1,4-dichlorobenzene;1,4-difluorobenzene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;1,4-dimethoxybenzene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline;1,2-xylene;1,4-xylene (PubChem CID 159842878) has the molecular formula C314H459Cl6F9N12O14S and a molecular weight of 5041.96 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;1,2-bis(trifluoromethyl)benzene;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;1-chloro-4-fluorobenzene;1,4-dichlorobenzene;1,4-difluorobenzene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;1,4-dimethoxybenzene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline;1,2-xylene;1,4-xylene.

Molecular Properties

• Compound Name: 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;1,2-bis(trifluoromethyl)benzene;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;1-chloro-4-fluorobenzene;1,4-dichlorobenzene;1,4-difluorobenzene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;1,4-dimethoxybenzene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline;1,2-xylene;1,4-xylene
• PubChem CID: 159842878
• Molecular Formula: C314H459Cl6F9N12O14S
• Molecular Weight: 5041.96 g/mol
• Exact Mass: 5035.33
• IUPAC Name: 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;1,2-bis(trifluoromethyl)benzene;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;1-chloro-4-fluorobenzene;1,4-dichlorobenzene;1,4-difluorobenzene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;1,4-dimethoxybenzene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline;1,2-xylene;1,4-xylene
• SMILES: CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1c(Cl)cc(Cl)cc1Cl.COc1ccc(OC)cc1.Cc1cc(C)c(C(C)(C)C)c(C)c1.Cc1ccc(C)cc1.Cc1ccccc1C.Clc1ccc(Cl)cc1.FC(F)(F)c1ccccc1C(F)(F)F.Fc1ccc(Cl)cc1.Fc1ccc(F)cc1.O=C1NC(=O)c2ccccc21.O=c1[nH]c2ccccc2o1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CN=N2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1
• InChI: InChI=1S/C13H20.C10H11Cl3.C10H8.2C9H7N.C9H10.C8H4F6.C8H5NO2.C8H7N.C8H8O2.C8H10O2.C8H8O.C8H6O.2C8H10.2C7H6N2.C7H5NO2.C7H7NO.C7H5NO.C7H5NS.C7H6O2.C6H4Cl2.C6H4ClF.C6H4F2.23C5H12/c1-9-7-10(2)12(11(3)8-9)13(4,5)6;1-10(2,3)9-7(12)4-6(11)5-8(9)13;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;1-2-5-9-7-3-6-8(9)4-1;9-7(10,11)5-3-1-2-4-6(5)8(12,13)14;10-7-5-3-1-2-4-6(5)8(11)9-7;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-9-7-3-5-8(10-2)6-4-7;2*1-2-4-8-7(3-1)5-6-9-8;1-7-3-5-8(2)6-4-7;1-7-5-3-4-6-8(7)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;7-5-1-2-6(8)4-3-5;7-5-1-3-6(8)4-2-5;7-5-1-2-6(8)4-3-5;23*1-5(2,3)4/h7-8H,1-6H3;4-5H,1-3H3;1-8H;2*1-7H;1-2,4-5H,3,6-7H2;1-4H;1-4H,(H,9,10,11);1-6,9H;1-4H,5-6H2;3-6H,1-2H3;1-4H,5-6H2;1-6H;2*3-6H,1-2H3;1-5H,(H,8,9);1-4H,5H2;1-4H,(H,8,9);1-4,8H,5H2;2*1-5H;1-4H,5H2;3*1-4H;23*1-4H3
• InChIKey: NOXGIXNQHSDBKZ-UHFFFAOYSA-N
• XLogP: 103.22
• TPSA: 325.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 2
• Heavy Atoms: 356
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5041.96
LogP ≤ 5	103.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;1,2-bis(trifluoromethyl)benzene;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;1-chloro-4-fluorobenzene;1,4-dichlorobenzene;1,4-difluorobenzene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;1,4-dimethoxybenzene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline;1,2-xylene;1,4-xylene?

The IUPAC name of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;1,2-bis(trifluoromethyl)benzene;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;1-chloro-4-fluorobenzene;1,4-dichlorobenzene;1,4-difluorobenzene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;1,4-dimethoxybenzene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline;1,2-xylene;1,4-xylene (CID 159842878) is 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;1,2-bis(trifluoromethyl)benzene;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;1-chloro-4-fluorobenzene;1,4-dichlorobenzene;1,4-difluorobenzene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;1,4-dimethoxybenzene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline;1,2-xylene;1,4-xylene.

What is the SMILES notation for 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;1,2-bis(trifluoromethyl)benzene;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;1-chloro-4-fluorobenzene;1,4-dichlorobenzene;1,4-difluorobenzene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;1,4-dimethoxybenzene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline;1,2-xylene;1,4-xylene?

The canonical SMILES for 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;1,2-bis(trifluoromethyl)benzene;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;1-chloro-4-fluorobenzene;1,4-dichlorobenzene;1,4-difluorobenzene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;1,4-dimethoxybenzene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline;1,2-xylene;1,4-xylene is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1c(Cl)cc(Cl)cc1Cl.COc1ccc(OC)cc1.Cc1cc(C)c(C(C)(C)C)c(C)c1.Cc1ccc(C)cc1.Cc1ccccc1C.Clc1ccc(Cl)cc1.FC(F)(F)c1ccccc1C(F)(F)F.Fc1ccc(Cl)cc1.Fc1ccc(F)cc1.O=C1NC(=O)c2ccccc21.O=c1[nH]c2ccccc2o1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CN=N2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ccccc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2scnc2c1.

What is the InChIKey of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;1,2-bis(trifluoromethyl)benzene;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;1-chloro-4-fluorobenzene;1,4-dichlorobenzene;1,4-difluorobenzene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;1,4-dimethoxybenzene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline;1,2-xylene;1,4-xylene?

The InChIKey is NOXGIXNQHSDBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.C10H11Cl3.C10H8.2C9H7N.C9H10.C8H4F6.C8H5NO2.C8H7N.C8H8O2.C8H10O2.C8H8O.C8H6O.2C8H10.2C7H6N2.C7H5NO2.C7H7NO.C7H5NO.C7H5NS.C7H6O2.C6H4Cl2.C6H4ClF.C6H4F2.23C5H12/c1-9-7-10(2)12(11(3)8-9)13(4,5)6;1-10(2,3)9-7(12)4-6(11)5-8(9)13;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;1-2-5-9-7-3-6-8(9)4-1;9-7(10,11)5-3-1-2-4-6(5)8(12,13)14;10-7-5-3-1-2-4-6(5)8(11)9-7;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;1-9-7-3-5-8(10-2)6-4-7;2*1-2-4-8-7(3-1)5-6-9-8;1-7-3-5-8(2)6-4-7;1-7-5-3-4-6-8(7)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;7-5-1-2-6(8)4-3-5;7-5-1-3-6(8)4-2-5;7-5-1-2-6(8)4-3-5;23*1-5(2,3)4/h7-8H,1-6H3;4-5H,1-3H3;1-8H;2*1-7H;1-2,4-5H,3,6-7H2;1-4H;1-4H,(H,9,10,11);1-6,9H;1-4H,5-6H2;3-6H,1-2H3;1-4H,5-6H2;1-6H;2*3-6H,1-2H3;1-5H,(H,8,9);1-4H,5H2;1-4H,(H,8,9);1-4,8H,5H2;2*1-5H;1-4H,5H2;3*1-4H;23*1-4H3.

What are the key properties of 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;1,2-bis(trifluoromethyl)benzene;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;1-chloro-4-fluorobenzene;1,4-dichlorobenzene;1,4-difluorobenzene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;1,4-dimethoxybenzene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline;1,2-xylene;1,4-xylene?

1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;1,2-bis(trifluoromethyl)benzene;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;1-chloro-4-fluorobenzene;1,4-dichlorobenzene;1,4-difluorobenzene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;1,4-dimethoxybenzene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline;1,2-xylene;1,4-xylene has a molecular weight of 5041.96 g/mol, XLogP of 103.22, 2 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;1,2-bis(trifluoromethyl)benzene;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;1-chloro-4-fluorobenzene;1,4-dichlorobenzene;1,4-difluorobenzene;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;1,4-dimethoxybenzene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;quinoline;1,2-xylene;1,4-xylene is sourced from PubChem (CID 159842878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).