benzene;1,3-benzodioxole;1,3-benzothiazole;bis(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;5,6-dihydro-1H-indole;ethane;9H-fluorene;furan;1H-indole;methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine

C279H411F2N29O12S7 — CID 158707597

About benzene;1,3-benzodioxole;1,3-benzothiazole;bis(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;5,6-dihydro-1H-indole;ethane;9H-fluorene;furan;1H-indole;methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine

benzene;1,3-benzodioxole;1,3-benzothiazole;bis(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;5,6-dihydro-1H-indole;ethane;9H-fluorene;furan;1H-indole;methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine (PubChem CID 158707597) has the molecular formula C279H411F2N29O12S7 and a molecular weight of 4626.01 g/mol. Its IUPAC name is benzene;1,3-benzodioxole;1,3-benzothiazole;bis(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;5,6-dihydro-1H-indole;ethane;9H-fluorene;furan;1H-indole;methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine.

Molecular Properties

• Compound Name: benzene;1,3-benzodioxole;1,3-benzothiazole;bis(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;5,6-dihydro-1H-indole;ethane;9H-fluorene;furan;1H-indole;methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine
• PubChem CID: 158707597
• Molecular Formula: C279H411F2N29O12S7
• Molecular Weight: 4626.01 g/mol
• Exact Mass: 4622.05
• IUPAC Name: benzene;1,3-benzodioxole;1,3-benzothiazole;bis(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;5,6-dihydro-1H-indole;ethane;9H-fluorene;furan;1H-indole;methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine
• SMILES: C.C.C.C.C1=CCC=C1.C1=CCC=C1.C1=c2cc[nH]c2=CCC1.C1CCNCC1.C1CCNCC1.C1CCOCC1.C1CCSCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cn1ccc2ccccc21.Cn1ccnc1.FC1(F)Oc2ccccc2O1.OCc1ccccc1.Oc1ccccc1.c1cc2ocnc2cn1.c1cc2sccc2cn1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2sccc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1cnc2sccc2c1.c1cncnc1.c1cnncn1.c1cocn1.c1cscn1.c1ncncn1
• InChI: InChI=1S/C13H10.C9H9N.2C9H7N.2C8H6N2.C8H9N.C8H7N.C8H8O2.2C8H6S.C7H4F2O2.3C7H5NS.C7H6O2.C7H8O.C6H4N2O.C6H6O.C6H6.2C5H11N.C5H5N.C5H10O.C5H10S.2C5H6.C4H6N2.C4H4N2.C4H4O.2C3H3N3.C3H3NO.C3H3NS.30C2H6.4CH4/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10-7-6-8-4-2-3-5-9(8)10;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;8-7(9)10-5-3-1-2-4-6(5)11-7;1-3-8-5-6-2-4-9-7(1)6;1-2-6-3-5-9-7(6)8-4-1;2*1-2-4-7-6(3-1)8-5-9-7;8-6-7-4-2-1-3-5-7;1-2-7-3-5-6(1)9-4-8-5;7-6-4-2-1-3-5-6;6*1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-6-3-2-5-4-6;1-2-5-4-6-3-1;1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1;2*1-2-5-3-4-1;30*1-2;;;;/h1-8H,9H2;2-7H,1H3;2*1-7H;2*1-6H;3-6,9H,1-2H2;1-6,9H;1-4H,5-6H2;2*1-6H;1-4H;3*1-5H;1-4H,5H2;1-5,8H,6H2;1-4H;1-5,7H;1-6H;2*6H,1-5H2;1-5H;2*1-5H2;2*1-4H,5H2;2-4H,1H3;1-4H;1-4H;2*1-3H;2*1-3H;30*1-2H3;4*1H4
• InChIKey: IIHSRMDEBRNBRP-UHFFFAOYSA-N
• XLogP: 84.52
• TPSA: 506.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 46
• Rotatable Bonds: 1
• Heavy Atoms: 329
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4626.01
LogP ≤ 5	84.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of benzene;1,3-benzodioxole;1,3-benzothiazole;bis(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;5,6-dihydro-1H-indole;ethane;9H-fluorene;furan;1H-indole;methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine?

The IUPAC name of benzene;1,3-benzodioxole;1,3-benzothiazole;bis(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;5,6-dihydro-1H-indole;ethane;9H-fluorene;furan;1H-indole;methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine (CID 158707597) is benzene;1,3-benzodioxole;1,3-benzothiazole;bis(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;5,6-dihydro-1H-indole;ethane;9H-fluorene;furan;1H-indole;methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine.

What is the SMILES notation for benzene;1,3-benzodioxole;1,3-benzothiazole;bis(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;5,6-dihydro-1H-indole;ethane;9H-fluorene;furan;1H-indole;methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine?

The canonical SMILES for benzene;1,3-benzodioxole;1,3-benzothiazole;bis(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;5,6-dihydro-1H-indole;ethane;9H-fluorene;furan;1H-indole;methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine is C.C.C.C.C1=CCC=C1.C1=CCC=C1.C1=c2cc[nH]c2=CCC1.C1CCNCC1.C1CCNCC1.C1CCOCC1.C1CCSCC1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cn1ccc2ccccc21.Cn1ccnc1.FC1(F)Oc2ccccc2O1.OCc1ccccc1.Oc1ccccc1.c1cc2ocnc2cn1.c1cc2sccc2cn1.c1ccc2[nH]ccc2c1.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2nccnc2c1.c1ccc2ncncc2c1.c1ccc2sccc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1cnc2sccc2c1.c1cncnc1.c1cnncn1.c1cocn1.c1cscn1.c1ncncn1.

What is the InChIKey of benzene;1,3-benzodioxole;1,3-benzothiazole;bis(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;5,6-dihydro-1H-indole;ethane;9H-fluorene;furan;1H-indole;methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine?

The InChIKey is IIHSRMDEBRNBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C9H9N.2C9H7N.2C8H6N2.C8H9N.C8H7N.C8H8O2.2C8H6S.C7H4F2O2.3C7H5NS.C7H6O2.C7H8O.C6H4N2O.C6H6O.C6H6.2C5H11N.C5H5N.C5H10O.C5H10S.2C5H6.C4H6N2.C4H4N2.C4H4O.2C3H3N3.C3H3NO.C3H3NS.30C2H6.4CH4/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10-7-6-8-4-2-3-5-9(8)10;2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;8-7(9)10-5-3-1-2-4-6(5)11-7;1-3-8-5-6-2-4-9-7(1)6;1-2-6-3-5-9-7(6)8-4-1;2*1-2-4-7-6(3-1)8-5-9-7;8-6-7-4-2-1-3-5-7;1-2-7-3-5-6(1)9-4-8-5;7-6-4-2-1-3-5-6;6*1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-6-3-2-5-4-6;1-2-5-4-6-3-1;1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1;2*1-2-5-3-4-1;30*1-2;;;;/h1-8H,9H2;2-7H,1H3;2*1-7H;2*1-6H;3-6,9H,1-2H2;1-6,9H;1-4H,5-6H2;2*1-6H;1-4H;3*1-5H;1-4H,5H2;1-5,8H,6H2;1-4H;1-5,7H;1-6H;2*6H,1-5H2;1-5H;2*1-5H2;2*1-4H,5H2;2-4H,1H3;1-4H;1-4H;2*1-3H;2*1-3H;30*1-2H3;4*1H4.

What are the key properties of benzene;1,3-benzodioxole;1,3-benzothiazole;bis(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;5,6-dihydro-1H-indole;ethane;9H-fluorene;furan;1H-indole;methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine?

benzene;1,3-benzodioxole;1,3-benzothiazole;bis(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;5,6-dihydro-1H-indole;ethane;9H-fluorene;furan;1H-indole;methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine has a molecular weight of 4626.01 g/mol, XLogP of 84.52, 1 rotatable bonds, 6 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;1,3-benzodioxole;1,3-benzothiazole;bis(1-benzothiophene);bis(cyclopenta-1,3-diene);2,2-difluoro-1,3-benzodioxole;2,3-dihydro-1,4-benzodioxine;5,6-dihydro-1H-indole;ethane;9H-fluorene;furan;1H-indole;methane;1-methylimidazole;1-methylindole;oxane;1,3-oxazole;[1,3]oxazolo[4,5-c]pyridine;phenol;phenylmethanol;bis(piperidine);pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;thiane;1,3-thiazole;thieno[2,3-b]pyridine;thieno[3,2-c]pyridine;1,2,4-triazine;1,3,5-triazine is sourced from PubChem (CID 158707597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).