1-butan-2-yl-2-methoxybenzene;cumene;3,7-diethyl-1H-indole;2,5-diethylpyridine;3-ethyl-9H-carbazole;4-ethyl-9H-carbazole;1-ethylcyclopenta-1,3-diene;3-ethyl-1H-indole;2-ethyl-6-methoxynaphthalene;2-ethyl-1-methylpyrrole;4-ethylpyrene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;4-ethyl-3H-pyrrole;3-ethylquinoline;2-ethylthiophene;3-ethylthiophene;1-hexan-2-yl-3,5-dimethylbenzene

C188H227N11O2S2 — CID 158232061

About 1-butan-2-yl-2-methoxybenzene;cumene;3,7-diethyl-1H-indole;2,5-diethylpyridine;3-ethyl-9H-carbazole;4-ethyl-9H-carbazole;1-ethylcyclopenta-1,3-diene;3-ethyl-1H-indole;2-ethyl-6-methoxynaphthalene;2-ethyl-1-methylpyrrole;4-ethylpyrene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;4-ethyl-3H-pyrrole;3-ethylquinoline;2-ethylthiophene;3-ethylthiophene;1-hexan-2-yl-3,5-dimethylbenzene

1-butan-2-yl-2-methoxybenzene;cumene;3,7-diethyl-1H-indole;2,5-diethylpyridine;3-ethyl-9H-carbazole;4-ethyl-9H-carbazole;1-ethylcyclopenta-1,3-diene;3-ethyl-1H-indole;2-ethyl-6-methoxynaphthalene;2-ethyl-1-methylpyrrole;4-ethylpyrene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;4-ethyl-3H-pyrrole;3-ethylquinoline;2-ethylthiophene;3-ethylthiophene;1-hexan-2-yl-3,5-dimethylbenzene (PubChem CID 158232061) has the molecular formula C188H227N11O2S2 and a molecular weight of 2737.09 g/mol. Its IUPAC name is 1-butan-2-yl-2-methoxybenzene;cumene;3,7-diethyl-1H-indole;2,5-diethylpyridine;3-ethyl-9H-carbazole;4-ethyl-9H-carbazole;1-ethylcyclopenta-1,3-diene;3-ethyl-1H-indole;2-ethyl-6-methoxynaphthalene;2-ethyl-1-methylpyrrole;4-ethylpyrene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;4-ethyl-3H-pyrrole;3-ethylquinoline;2-ethylthiophene;3-ethylthiophene;1-hexan-2-yl-3,5-dimethylbenzene.

Molecular Properties

• Compound Name: 1-butan-2-yl-2-methoxybenzene;cumene;3,7-diethyl-1H-indole;2,5-diethylpyridine;3-ethyl-9H-carbazole;4-ethyl-9H-carbazole;1-ethylcyclopenta-1,3-diene;3-ethyl-1H-indole;2-ethyl-6-methoxynaphthalene;2-ethyl-1-methylpyrrole;4-ethylpyrene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;4-ethyl-3H-pyrrole;3-ethylquinoline;2-ethylthiophene;3-ethylthiophene;1-hexan-2-yl-3,5-dimethylbenzene
• PubChem CID: 158232061
• Molecular Formula: C188H227N11O2S2
• Molecular Weight: 2737.09 g/mol
• Exact Mass: 2734.74
• IUPAC Name: 1-butan-2-yl-2-methoxybenzene;cumene;3,7-diethyl-1H-indole;2,5-diethylpyridine;3-ethyl-9H-carbazole;4-ethyl-9H-carbazole;1-ethylcyclopenta-1,3-diene;3-ethyl-1H-indole;2-ethyl-6-methoxynaphthalene;2-ethyl-1-methylpyrrole;4-ethylpyrene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;4-ethyl-3H-pyrrole;3-ethylquinoline;2-ethylthiophene;3-ethylthiophene;1-hexan-2-yl-3,5-dimethylbenzene
• SMILES: CC(C)c1ccccc1.CCC(C)c1ccccc1OC.CCC1=CC=CC1.CCC1=CN=CC1.CCCCC(C)c1cc(C)cc(C)c1.CCc1c[nH]c2c(CC)cccc12.CCc1c[nH]c2ccccc12.CCc1cc2cccc3ccc4cccc1c4c32.CCc1ccc(CC)nc1.CCc1ccc2[nH]c3ccccc3c2c1.CCc1ccc2cc(OC)ccc2c1.CCc1cccc2[nH]c3ccccc3c12.CCc1ccccn1.CCc1cccn1C.CCc1cccnc1.CCc1cccs1.CCc1ccncc1.CCc1ccsc1.CCc1cnc2ccccc2c1
• InChI: InChI=1S/C18H14.2C14H13N.C14H22.C13H14O.C12H15N.C11H11N.C11H16O.C10H11N.C9H13N.C9H12.C7H11N.3C7H9N.C7H10.C6H9N.2C6H8S/c1-2-12-11-15-7-3-5-13-9-10-14-6-4-8-16(12)18(14)17(13)15;1-2-10-6-5-9-13-14(10)11-7-3-4-8-12(11)15-13;1-2-10-7-8-14-12(9-10)11-5-3-4-6-13(11)15-14;1-5-6-7-13(4)14-9-11(2)8-12(3)10-14;1-3-10-4-5-12-9-13(14-2)7-6-11(12)8-10;1-3-9-6-5-7-11-10(4-2)8-13-12(9)11;1-2-9-7-10-5-3-4-6-11(10)12-8-9;1-4-9(2)10-7-5-6-8-11(10)12-3;1-2-8-7-11-10-6-4-3-5-9(8)10;1-3-8-5-6-9(4-2)10-7-8;1-8(2)9-6-4-3-5-7-9;1-3-7-5-4-6-8(7)2;1-2-7-3-5-8-6-4-7;1-2-7-4-3-5-8-6-7;1-2-7-5-3-4-6-8-7;1-2-7-5-3-4-6-7;2*1-2-6-3-4-7-5-6;1-2-6-4-3-5-7-6/h3-11H,2H2,1H3;2*3-9,15H,2H2,1H3;8-10,13H,5-7H2,1-4H3;4-9H,3H2,1-2H3;5-8,13H,3-4H2,1-2H3;3-8H,2H2,1H3;5-9H,4H2,1-3H3;3-7,11H,2H2,1H3;5-7H,3-4H2,1-2H3;3-8H,1-2H3;4-6H,3H2,1-2H3;3*3-6H,2H2,1H3;3-5H,2,6H2,1H3;4-5H,2-3H2,1H3;2*3-5H,2H2,1H3
• InChIKey: GEMOGBKMWDGUAV-UHFFFAOYSA-N
• XLogP: 53.14
• TPSA: 163.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2737.09
LogP ≤ 5	53.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methoxybenzene;cumene;3,7-diethyl-1H-indole;2,5-diethylpyridine;3-ethyl-9H-carbazole;4-ethyl-9H-carbazole;1-ethylcyclopenta-1,3-diene;3-ethyl-1H-indole;2-ethyl-6-methoxynaphthalene;2-ethyl-1-methylpyrrole;4-ethylpyrene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;4-ethyl-3H-pyrrole;3-ethylquinoline;2-ethylthiophene;3-ethylthiophene;1-hexan-2-yl-3,5-dimethylbenzene?

The IUPAC name of 1-butan-2-yl-2-methoxybenzene;cumene;3,7-diethyl-1H-indole;2,5-diethylpyridine;3-ethyl-9H-carbazole;4-ethyl-9H-carbazole;1-ethylcyclopenta-1,3-diene;3-ethyl-1H-indole;2-ethyl-6-methoxynaphthalene;2-ethyl-1-methylpyrrole;4-ethylpyrene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;4-ethyl-3H-pyrrole;3-ethylquinoline;2-ethylthiophene;3-ethylthiophene;1-hexan-2-yl-3,5-dimethylbenzene (CID 158232061) is 1-butan-2-yl-2-methoxybenzene;cumene;3,7-diethyl-1H-indole;2,5-diethylpyridine;3-ethyl-9H-carbazole;4-ethyl-9H-carbazole;1-ethylcyclopenta-1,3-diene;3-ethyl-1H-indole;2-ethyl-6-methoxynaphthalene;2-ethyl-1-methylpyrrole;4-ethylpyrene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;4-ethyl-3H-pyrrole;3-ethylquinoline;2-ethylthiophene;3-ethylthiophene;1-hexan-2-yl-3,5-dimethylbenzene.

What is the SMILES notation for 1-butan-2-yl-2-methoxybenzene;cumene;3,7-diethyl-1H-indole;2,5-diethylpyridine;3-ethyl-9H-carbazole;4-ethyl-9H-carbazole;1-ethylcyclopenta-1,3-diene;3-ethyl-1H-indole;2-ethyl-6-methoxynaphthalene;2-ethyl-1-methylpyrrole;4-ethylpyrene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;4-ethyl-3H-pyrrole;3-ethylquinoline;2-ethylthiophene;3-ethylthiophene;1-hexan-2-yl-3,5-dimethylbenzene?

The canonical SMILES for 1-butan-2-yl-2-methoxybenzene;cumene;3,7-diethyl-1H-indole;2,5-diethylpyridine;3-ethyl-9H-carbazole;4-ethyl-9H-carbazole;1-ethylcyclopenta-1,3-diene;3-ethyl-1H-indole;2-ethyl-6-methoxynaphthalene;2-ethyl-1-methylpyrrole;4-ethylpyrene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;4-ethyl-3H-pyrrole;3-ethylquinoline;2-ethylthiophene;3-ethylthiophene;1-hexan-2-yl-3,5-dimethylbenzene is CC(C)c1ccccc1.CCC(C)c1ccccc1OC.CCC1=CC=CC1.CCC1=CN=CC1.CCCCC(C)c1cc(C)cc(C)c1.CCc1c[nH]c2c(CC)cccc12.CCc1c[nH]c2ccccc12.CCc1cc2cccc3ccc4cccc1c4c32.CCc1ccc(CC)nc1.CCc1ccc2[nH]c3ccccc3c2c1.CCc1ccc2cc(OC)ccc2c1.CCc1cccc2[nH]c3ccccc3c12.CCc1ccccn1.CCc1cccn1C.CCc1cccnc1.CCc1cccs1.CCc1ccncc1.CCc1ccsc1.CCc1cnc2ccccc2c1.

What is the InChIKey of 1-butan-2-yl-2-methoxybenzene;cumene;3,7-diethyl-1H-indole;2,5-diethylpyridine;3-ethyl-9H-carbazole;4-ethyl-9H-carbazole;1-ethylcyclopenta-1,3-diene;3-ethyl-1H-indole;2-ethyl-6-methoxynaphthalene;2-ethyl-1-methylpyrrole;4-ethylpyrene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;4-ethyl-3H-pyrrole;3-ethylquinoline;2-ethylthiophene;3-ethylthiophene;1-hexan-2-yl-3,5-dimethylbenzene?

The InChIKey is GEMOGBKMWDGUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14.2C14H13N.C14H22.C13H14O.C12H15N.C11H11N.C11H16O.C10H11N.C9H13N.C9H12.C7H11N.3C7H9N.C7H10.C6H9N.2C6H8S/c1-2-12-11-15-7-3-5-13-9-10-14-6-4-8-16(12)18(14)17(13)15;1-2-10-6-5-9-13-14(10)11-7-3-4-8-12(11)15-13;1-2-10-7-8-14-12(9-10)11-5-3-4-6-13(11)15-14;1-5-6-7-13(4)14-9-11(2)8-12(3)10-14;1-3-10-4-5-12-9-13(14-2)7-6-11(12)8-10;1-3-9-6-5-7-11-10(4-2)8-13-12(9)11;1-2-9-7-10-5-3-4-6-11(10)12-8-9;1-4-9(2)10-7-5-6-8-11(10)12-3;1-2-8-7-11-10-6-4-3-5-9(8)10;1-3-8-5-6-9(4-2)10-7-8;1-8(2)9-6-4-3-5-7-9;1-3-7-5-4-6-8(7)2;1-2-7-3-5-8-6-4-7;1-2-7-4-3-5-8-6-7;1-2-7-5-3-4-6-8-7;1-2-7-5-3-4-6-7;2*1-2-6-3-4-7-5-6;1-2-6-4-3-5-7-6/h3-11H,2H2,1H3;2*3-9,15H,2H2,1H3;8-10,13H,5-7H2,1-4H3;4-9H,3H2,1-2H3;5-8,13H,3-4H2,1-2H3;3-8H,2H2,1H3;5-9H,4H2,1-3H3;3-7,11H,2H2,1H3;5-7H,3-4H2,1-2H3;3-8H,1-2H3;4-6H,3H2,1-2H3;3*3-6H,2H2,1H3;3-5H,2,6H2,1H3;4-5H,2-3H2,1H3;2*3-5H,2H2,1H3.

What are the key properties of 1-butan-2-yl-2-methoxybenzene;cumene;3,7-diethyl-1H-indole;2,5-diethylpyridine;3-ethyl-9H-carbazole;4-ethyl-9H-carbazole;1-ethylcyclopenta-1,3-diene;3-ethyl-1H-indole;2-ethyl-6-methoxynaphthalene;2-ethyl-1-methylpyrrole;4-ethylpyrene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;4-ethyl-3H-pyrrole;3-ethylquinoline;2-ethylthiophene;3-ethylthiophene;1-hexan-2-yl-3,5-dimethylbenzene?

1-butan-2-yl-2-methoxybenzene;cumene;3,7-diethyl-1H-indole;2,5-diethylpyridine;3-ethyl-9H-carbazole;4-ethyl-9H-carbazole;1-ethylcyclopenta-1,3-diene;3-ethyl-1H-indole;2-ethyl-6-methoxynaphthalene;2-ethyl-1-methylpyrrole;4-ethylpyrene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;4-ethyl-3H-pyrrole;3-ethylquinoline;2-ethylthiophene;3-ethylthiophene;1-hexan-2-yl-3,5-dimethylbenzene has a molecular weight of 2737.09 g/mol, XLogP of 53.14, 27 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-2-methoxybenzene;cumene;3,7-diethyl-1H-indole;2,5-diethylpyridine;3-ethyl-9H-carbazole;4-ethyl-9H-carbazole;1-ethylcyclopenta-1,3-diene;3-ethyl-1H-indole;2-ethyl-6-methoxynaphthalene;2-ethyl-1-methylpyrrole;4-ethylpyrene;2-ethylpyridine;3-ethylpyridine;4-ethylpyridine;4-ethyl-3H-pyrrole;3-ethylquinoline;2-ethylthiophene;3-ethylthiophene;1-hexan-2-yl-3,5-dimethylbenzene is sourced from PubChem (CID 158232061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).