anthracene-9,10-dione;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;chromen-2-one;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;pyrazine;pyridine;pyrimidine;quinoline;1,2,4-triazine;1,3,5-triazine

C306H446Cl3N23O16S — CID 158669811

About anthracene-9,10-dione;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;chromen-2-one;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;pyrazine;pyridine;pyrimidine;quinoline;1,2,4-triazine;1,3,5-triazine

anthracene-9,10-dione;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;chromen-2-one;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;pyrazine;pyridine;pyrimidine;quinoline;1,2,4-triazine;1,3,5-triazine (PubChem CID 158669811) has the molecular formula C306H446Cl3N23O16S and a molecular weight of 4841.50 g/mol. Its IUPAC name is anthracene-9,10-dione;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;chromen-2-one;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;pyrazine;pyridine;pyrimidine;quinoline;1,2,4-triazine;1,3,5-triazine.

Molecular Properties

• Compound Name: anthracene-9,10-dione;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;chromen-2-one;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;pyrazine;pyridine;pyrimidine;quinoline;1,2,4-triazine;1,3,5-triazine
• PubChem CID: 158669811
• Molecular Formula: C306H446Cl3N23O16S
• Molecular Weight: 4841.50 g/mol
• Exact Mass: 4836.36
• IUPAC Name: anthracene-9,10-dione;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;chromen-2-one;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;pyrazine;pyridine;pyrimidine;quinoline;1,2,4-triazine;1,3,5-triazine
• 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.Cc1cc(C)c(C(C)(C)C)c(C)c1.O=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)c2ccccc21.O=c1[nH]c2ccccc2o1.O=c1ccc2ccccc2o1.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.c1ccncc1.c1cnccn1.c1cncnc1.c1cnncn1.c1ncncn1
• InChI: InChI=1S/C14H8O2.C13H20.C10H11Cl3.C10H8.2C9H7N.C9H6O2.C9H10.C8H5NO2.C8H7N.C8H8O2.C8H8O.C8H6O.2C7H6N2.C7H5NO2.C7H7NO.C7H5NO.C7H5NS.C7H6O2.C5H5N.23C5H12.2C4H4N2.2C3H3N3/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;1-9-7-10(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;10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-5-9-7-3-6-8(9)4-1;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;2*1-2-4-8-7(3-1)5-6-9-8;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;23*1-5(2,3)4;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1/h1-8H;7-8H,1-6H3;4-5H,1-3H3;1-8H;2*1-7H;1-6H;1-2,4-5H,3,6-7H2;1-4H,(H,9,10,11);1-6,9H;1-4H,5-6H2;1-4H,5-6H2;1-6H;1-5H,(H,8,9);1-4H,5H2;1-4H,(H,8,9);1-4,8H,5H2;2*1-5H;1-4H,5H2;1-5H;23*1-4H3;2*1-4H;2*1-3H
• InChIKey: IDUQYISIZMKUGJ-UHFFFAOYSA-N
• XLogP: 91.78
• TPSA: 512.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Heavy Atoms: 349
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4841.50
LogP ≤ 5	91.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of anthracene-9,10-dione;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;chromen-2-one;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;pyrazine;pyridine;pyrimidine;quinoline;1,2,4-triazine;1,3,5-triazine?

The IUPAC name of anthracene-9,10-dione;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;chromen-2-one;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;pyrazine;pyridine;pyrimidine;quinoline;1,2,4-triazine;1,3,5-triazine (CID 158669811) is anthracene-9,10-dione;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;chromen-2-one;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;pyrazine;pyridine;pyrimidine;quinoline;1,2,4-triazine;1,3,5-triazine.

What is the SMILES notation for anthracene-9,10-dione;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;chromen-2-one;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;pyrazine;pyridine;pyrimidine;quinoline;1,2,4-triazine;1,3,5-triazine?

The canonical SMILES for anthracene-9,10-dione;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;chromen-2-one;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;pyrazine;pyridine;pyrimidine;quinoline;1,2,4-triazine;1,3,5-triazine 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.Cc1cc(C)c(C(C)(C)C)c(C)c1.O=C1NC(=O)c2ccccc21.O=C1c2ccccc2C(=O)c2ccccc21.O=c1[nH]c2ccccc2o1.O=c1ccc2ccccc2o1.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.c1ccncc1.c1cnccn1.c1cncnc1.c1cnncn1.c1ncncn1.

What is the InChIKey of anthracene-9,10-dione;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;chromen-2-one;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;pyrazine;pyridine;pyrimidine;quinoline;1,2,4-triazine;1,3,5-triazine?

The InChIKey is IDUQYISIZMKUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O2.C13H20.C10H11Cl3.C10H8.2C9H7N.C9H6O2.C9H10.C8H5NO2.C8H7N.C8H8O2.C8H8O.C8H6O.2C7H6N2.C7H5NO2.C7H7NO.C7H5NO.C7H5NS.C7H6O2.C5H5N.23C5H12.2C4H4N2.2C3H3N3/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;1-9-7-10(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;10-9-6-5-7-3-1-2-4-8(7)11-9;1-2-5-9-7-3-6-8(9)4-1;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;2*1-2-4-8-7(3-1)5-6-9-8;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;23*1-5(2,3)4;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1/h1-8H;7-8H,1-6H3;4-5H,1-3H3;1-8H;2*1-7H;1-6H;1-2,4-5H,3,6-7H2;1-4H,(H,9,10,11);1-6,9H;1-4H,5-6H2;1-4H,5-6H2;1-6H;1-5H,(H,8,9);1-4H,5H2;1-4H,(H,8,9);1-4,8H,5H2;2*1-5H;1-4H,5H2;1-5H;23*1-4H3;2*1-4H;2*1-3H.

What are the key properties of anthracene-9,10-dione;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;chromen-2-one;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;pyrazine;pyridine;pyrimidine;quinoline;1,2,4-triazine;1,3,5-triazine?

anthracene-9,10-dione;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;chromen-2-one;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;pyrazine;pyridine;pyrimidine;quinoline;1,2,4-triazine;1,3,5-triazine has a molecular weight of 4841.50 g/mol, XLogP of 91.78, 0 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for anthracene-9,10-dione;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1,3-benzoxazole;3H-1,3-benzoxazol-2-one;2-tert-butyl-1,3,5-trichlorobenzene;2-tert-butyl-1,3,5-trimethylbenzene;chromen-2-one;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1,3-benzoxazole;2,3-dihydro-1H-indene;tricosakis(2,2-dimethylpropane);3H-indazole;1H-indole;isoindole-1,3-dione;isoquinoline;naphthalene;pyrazine;pyridine;pyrimidine;quinoline;1,2,4-triazine;1,3,5-triazine is sourced from PubChem (CID 158669811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).