benzene;but-2-ene;but-2-yne;9,10-dimethylanthracene;9,9-dimethylfluorene;2,5-dimethylfuran;1,5-dimethylnaphthalene;6,13-dimethylpentacene;2,5-dimethylselenophene;5,12-dimethyltetracene;ethane;9-methylcarbazole;pyridine;2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,4,6,8-tetramethylthieno[2,3-f][1]benzothiole;1,2,5-trimethylpyrrole;2,4,5-trimethyl-1,3-thiazole;2,3,5-trimethylthiophene

C233H308N4OS8Se — CID 158478700

About benzene;but-2-ene;but-2-yne;9,10-dimethylanthracene;9,9-dimethylfluorene;2,5-dimethylfuran;1,5-dimethylnaphthalene;6,13-dimethylpentacene;2,5-dimethylselenophene;5,12-dimethyltetracene;ethane;9-methylcarbazole;pyridine;2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,4,6,8-tetramethylthieno[2,3-f][1]benzothiole;1,2,5-trimethylpyrrole;2,4,5-trimethyl-1,3-thiazole;2,3,5-trimethylthiophene

benzene;but-2-ene;but-2-yne;9,10-dimethylanthracene;9,9-dimethylfluorene;2,5-dimethylfuran;1,5-dimethylnaphthalene;6,13-dimethylpentacene;2,5-dimethylselenophene;5,12-dimethyltetracene;ethane;9-methylcarbazole;pyridine;2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,4,6,8-tetramethylthieno[2,3-f][1]benzothiole;1,2,5-trimethylpyrrole;2,4,5-trimethyl-1,3-thiazole;2,3,5-trimethylthiophene (PubChem CID 158478700) has the molecular formula C233H308N4OS8Se and a molecular weight of 3516.55 g/mol. Its IUPAC name is benzene;but-2-ene;but-2-yne;9,10-dimethylanthracene;9,9-dimethylfluorene;2,5-dimethylfuran;1,5-dimethylnaphthalene;6,13-dimethylpentacene;2,5-dimethylselenophene;5,12-dimethyltetracene;ethane;9-methylcarbazole;pyridine;2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,4,6,8-tetramethylthieno[2,3-f][1]benzothiole;1,2,5-trimethylpyrrole;2,4,5-trimethyl-1,3-thiazole;2,3,5-trimethylthiophene.

Molecular Properties

• Compound Name: benzene;but-2-ene;but-2-yne;9,10-dimethylanthracene;9,9-dimethylfluorene;2,5-dimethylfuran;1,5-dimethylnaphthalene;6,13-dimethylpentacene;2,5-dimethylselenophene;5,12-dimethyltetracene;ethane;9-methylcarbazole;pyridine;2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,4,6,8-tetramethylthieno[2,3-f][1]benzothiole;1,2,5-trimethylpyrrole;2,4,5-trimethyl-1,3-thiazole;2,3,5-trimethylthiophene
• PubChem CID: 158478700
• Molecular Formula: C233H308N4OS8Se
• Molecular Weight: 3516.55 g/mol
• Exact Mass: 3514.11
• IUPAC Name: benzene;but-2-ene;but-2-yne;9,10-dimethylanthracene;9,9-dimethylfluorene;2,5-dimethylfuran;1,5-dimethylnaphthalene;6,13-dimethylpentacene;2,5-dimethylselenophene;5,12-dimethyltetracene;ethane;9-methylcarbazole;pyridine;2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,4,6,8-tetramethylthieno[2,3-f][1]benzothiole;1,2,5-trimethylpyrrole;2,4,5-trimethyl-1,3-thiazole;2,3,5-trimethylthiophene
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC#CC.CC1(C)c2ccccc2-c2ccccc21.CC=CC.Cc1c2cc3ccccc3cc2c(C)c2cc3ccccc3cc12.Cc1c2ccccc2c(C)c2cc3ccccc3cc12.Cc1c2ccccc2c(C)c2ccccc12.Cc1cc(C)c(C)s1.Cc1cc2c(C)c3sc(C)cc3c(C)c2s1.Cc1cc2cc3c(C)c4cc5sc(C)cc5cc4c(C)c3cc2s1.Cc1ccc(C)[se]1.Cc1ccc(C)n1C.Cc1ccc(C)o1.Cc1cccc2c(C)cccc12.Cc1nc(C)c(C)s1.Cc1sc2c(C)c(C)sc2c1C.Cn1c2ccccc2c2ccccc21.c1ccccc1.c1ccncc1
• InChI: InChI=1S/C24H18.C22H18S2.C20H16.C16H14.C15H14.C14H14S2.C13H11N.C12H12.C10H12S2.C7H11N.C7H10S.C6H9NS.C6H8O.C6H8Se.C6H6.C5H5N.C4H8.C4H6.18C2H6/c1-15-21-11-17-7-3-5-9-19(17)13-23(21)16(2)24-14-20-10-6-4-8-18(20)12-22(15)24;1-11-5-15-7-17-13(3)20-10-22-16(6-12(2)24-22)8-18(20)14(4)19(17)9-21(15)23-11;1-13-17-9-5-6-10-18(17)14(2)20-12-16-8-4-3-7-15(16)11-19(13)20;1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-7-5-11-9(3)14-12(6-8(2)16-14)10(4)13(11)15-7;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-5-7(3)11-10-6(2)8(4)12-9(5)10;1-6-4-5-7(2)8(6)3;1-5-4-6(2)8-7(5)3;1-4-5(2)8-6(3)7-4;2*1-5-3-4-6(2)7-5;2*1-2-4-6-5-3-1;2*1-3-4-2;18*1-2/h3-14H,1-2H3;5-10H,1-4H3;3-12H,1-2H3;3-10H,1-2H3;3-10H,1-2H3;5-6H,1-4H3;2-9H,1H3;3-8H,1-2H3;1-4H3;4-5H,1-3H3;4H,1-3H3;1-3H3;2*3-4H,1-2H3;1-6H;1-5H;3-4H,1-2H3;1-2H3;18*1-2H3
• InChIKey: HHGIFKINFWGVRH-UHFFFAOYSA-N
• XLogP: 78.76
• TPSA: 48.78 Ų
• H-Bond Acceptors: 13
• Heavy Atoms: 247
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3516.55
LogP ≤ 5	78.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzene;but-2-ene;but-2-yne;9,10-dimethylanthracene;9,9-dimethylfluorene;2,5-dimethylfuran;1,5-dimethylnaphthalene;6,13-dimethylpentacene;2,5-dimethylselenophene;5,12-dimethyltetracene;ethane;9-methylcarbazole;pyridine;2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,4,6,8-tetramethylthieno[2,3-f][1]benzothiole;1,2,5-trimethylpyrrole;2,4,5-trimethyl-1,3-thiazole;2,3,5-trimethylthiophene?

The IUPAC name of benzene;but-2-ene;but-2-yne;9,10-dimethylanthracene;9,9-dimethylfluorene;2,5-dimethylfuran;1,5-dimethylnaphthalene;6,13-dimethylpentacene;2,5-dimethylselenophene;5,12-dimethyltetracene;ethane;9-methylcarbazole;pyridine;2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,4,6,8-tetramethylthieno[2,3-f][1]benzothiole;1,2,5-trimethylpyrrole;2,4,5-trimethyl-1,3-thiazole;2,3,5-trimethylthiophene (CID 158478700) is benzene;but-2-ene;but-2-yne;9,10-dimethylanthracene;9,9-dimethylfluorene;2,5-dimethylfuran;1,5-dimethylnaphthalene;6,13-dimethylpentacene;2,5-dimethylselenophene;5,12-dimethyltetracene;ethane;9-methylcarbazole;pyridine;2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,4,6,8-tetramethylthieno[2,3-f][1]benzothiole;1,2,5-trimethylpyrrole;2,4,5-trimethyl-1,3-thiazole;2,3,5-trimethylthiophene.

What is the SMILES notation for benzene;but-2-ene;but-2-yne;9,10-dimethylanthracene;9,9-dimethylfluorene;2,5-dimethylfuran;1,5-dimethylnaphthalene;6,13-dimethylpentacene;2,5-dimethylselenophene;5,12-dimethyltetracene;ethane;9-methylcarbazole;pyridine;2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,4,6,8-tetramethylthieno[2,3-f][1]benzothiole;1,2,5-trimethylpyrrole;2,4,5-trimethyl-1,3-thiazole;2,3,5-trimethylthiophene?

The canonical SMILES for benzene;but-2-ene;but-2-yne;9,10-dimethylanthracene;9,9-dimethylfluorene;2,5-dimethylfuran;1,5-dimethylnaphthalene;6,13-dimethylpentacene;2,5-dimethylselenophene;5,12-dimethyltetracene;ethane;9-methylcarbazole;pyridine;2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,4,6,8-tetramethylthieno[2,3-f][1]benzothiole;1,2,5-trimethylpyrrole;2,4,5-trimethyl-1,3-thiazole;2,3,5-trimethylthiophene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC#CC.CC1(C)c2ccccc2-c2ccccc21.CC=CC.Cc1c2cc3ccccc3cc2c(C)c2cc3ccccc3cc12.Cc1c2ccccc2c(C)c2cc3ccccc3cc12.Cc1c2ccccc2c(C)c2ccccc12.Cc1cc(C)c(C)s1.Cc1cc2c(C)c3sc(C)cc3c(C)c2s1.Cc1cc2cc3c(C)c4cc5sc(C)cc5cc4c(C)c3cc2s1.Cc1ccc(C)[se]1.Cc1ccc(C)n1C.Cc1ccc(C)o1.Cc1cccc2c(C)cccc12.Cc1nc(C)c(C)s1.Cc1sc2c(C)c(C)sc2c1C.Cn1c2ccccc2c2ccccc21.c1ccccc1.c1ccncc1.

What is the InChIKey of benzene;but-2-ene;but-2-yne;9,10-dimethylanthracene;9,9-dimethylfluorene;2,5-dimethylfuran;1,5-dimethylnaphthalene;6,13-dimethylpentacene;2,5-dimethylselenophene;5,12-dimethyltetracene;ethane;9-methylcarbazole;pyridine;2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,4,6,8-tetramethylthieno[2,3-f][1]benzothiole;1,2,5-trimethylpyrrole;2,4,5-trimethyl-1,3-thiazole;2,3,5-trimethylthiophene?

The InChIKey is HHGIFKINFWGVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18.C22H18S2.C20H16.C16H14.C15H14.C14H14S2.C13H11N.C12H12.C10H12S2.C7H11N.C7H10S.C6H9NS.C6H8O.C6H8Se.C6H6.C5H5N.C4H8.C4H6.18C2H6/c1-15-21-11-17-7-3-5-9-19(17)13-23(21)16(2)24-14-20-10-6-4-8-18(20)12-22(15)24;1-11-5-15-7-17-13(3)20-10-22-16(6-12(2)24-22)8-18(20)14(4)19(17)9-21(15)23-11;1-13-17-9-5-6-10-18(17)14(2)20-12-16-8-4-3-7-15(16)11-19(13)20;1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-7-5-11-9(3)14-12(6-8(2)16-14)10(4)13(11)15-7;1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;1-9-5-3-8-12-10(2)6-4-7-11(9)12;1-5-7(3)11-10-6(2)8(4)12-9(5)10;1-6-4-5-7(2)8(6)3;1-5-4-6(2)8-7(5)3;1-4-5(2)8-6(3)7-4;2*1-5-3-4-6(2)7-5;2*1-2-4-6-5-3-1;2*1-3-4-2;18*1-2/h3-14H,1-2H3;5-10H,1-4H3;3-12H,1-2H3;3-10H,1-2H3;3-10H,1-2H3;5-6H,1-4H3;2-9H,1H3;3-8H,1-2H3;1-4H3;4-5H,1-3H3;4H,1-3H3;1-3H3;2*3-4H,1-2H3;1-6H;1-5H;3-4H,1-2H3;1-2H3;18*1-2H3.

What are the key properties of benzene;but-2-ene;but-2-yne;9,10-dimethylanthracene;9,9-dimethylfluorene;2,5-dimethylfuran;1,5-dimethylnaphthalene;6,13-dimethylpentacene;2,5-dimethylselenophene;5,12-dimethyltetracene;ethane;9-methylcarbazole;pyridine;2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,4,6,8-tetramethylthieno[2,3-f][1]benzothiole;1,2,5-trimethylpyrrole;2,4,5-trimethyl-1,3-thiazole;2,3,5-trimethylthiophene?

benzene;but-2-ene;but-2-yne;9,10-dimethylanthracene;9,9-dimethylfluorene;2,5-dimethylfuran;1,5-dimethylnaphthalene;6,13-dimethylpentacene;2,5-dimethylselenophene;5,12-dimethyltetracene;ethane;9-methylcarbazole;pyridine;2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,4,6,8-tetramethylthieno[2,3-f][1]benzothiole;1,2,5-trimethylpyrrole;2,4,5-trimethyl-1,3-thiazole;2,3,5-trimethylthiophene has a molecular weight of 3516.55 g/mol, XLogP of 78.76, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;but-2-ene;but-2-yne;9,10-dimethylanthracene;9,9-dimethylfluorene;2,5-dimethylfuran;1,5-dimethylnaphthalene;6,13-dimethylpentacene;2,5-dimethylselenophene;5,12-dimethyltetracene;ethane;9-methylcarbazole;pyridine;2,7,12,17-tetramethyl-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3(11),4,7,9,12,14,17,19-nonaene;2,3,5,6-tetramethylthieno[3,2-b]thiophene;2,4,6,8-tetramethylthieno[2,3-f][1]benzothiole;1,2,5-trimethylpyrrole;2,4,5-trimethyl-1,3-thiazole;2,3,5-trimethylthiophene is sourced from PubChem (CID 158478700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).