butan-2-ylbenzene;2-butan-2-ylnaphthalene;hexakis(4-butan-2-ylphenol);1-butan-2-yl-4-phenylbenzene;1-butan-2-yl-4-phenylmethoxybenzene;(4-butan-2-ylphenyl) naphthalene-2-carboxylate;pentakis(1,2-dimethyl-1,2-dihydroacenaphthylene)

C208H242O9 — CID 159039776

About butan-2-ylbenzene;2-butan-2-ylnaphthalene;hexakis(4-butan-2-ylphenol);1-butan-2-yl-4-phenylbenzene;1-butan-2-yl-4-phenylmethoxybenzene;(4-butan-2-ylphenyl) naphthalene-2-carboxylate;pentakis(1,2-dimethyl-1,2-dihydroacenaphthylene)

butan-2-ylbenzene;2-butan-2-ylnaphthalene;hexakis(4-butan-2-ylphenol);1-butan-2-yl-4-phenylbenzene;1-butan-2-yl-4-phenylmethoxybenzene;(4-butan-2-ylphenyl) naphthalene-2-carboxylate;pentakis(1,2-dimethyl-1,2-dihydroacenaphthylene) (PubChem CID 159039776) has the molecular formula C208H242O9 and a molecular weight of 2886.21 g/mol. Its IUPAC name is butan-2-ylbenzene;2-butan-2-ylnaphthalene;hexakis(4-butan-2-ylphenol);1-butan-2-yl-4-phenylbenzene;1-butan-2-yl-4-phenylmethoxybenzene;(4-butan-2-ylphenyl) naphthalene-2-carboxylate;pentakis(1,2-dimethyl-1,2-dihydroacenaphthylene).

Molecular Properties

• Compound Name: butan-2-ylbenzene;2-butan-2-ylnaphthalene;hexakis(4-butan-2-ylphenol);1-butan-2-yl-4-phenylbenzene;1-butan-2-yl-4-phenylmethoxybenzene;(4-butan-2-ylphenyl) naphthalene-2-carboxylate;pentakis(1,2-dimethyl-1,2-dihydroacenaphthylene)
• PubChem CID: 159039776
• Molecular Formula: C208H242O9
• Molecular Weight: 2886.21 g/mol
• Exact Mass: 2883.85
• IUPAC Name: butan-2-ylbenzene;2-butan-2-ylnaphthalene;hexakis(4-butan-2-ylphenol);1-butan-2-yl-4-phenylbenzene;1-butan-2-yl-4-phenylmethoxybenzene;(4-butan-2-ylphenyl) naphthalene-2-carboxylate;pentakis(1,2-dimethyl-1,2-dihydroacenaphthylene)
• SMILES: CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)c1ccc(-c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccc3ccccc3c2)cc1.CCC(C)c1ccc(OCc2ccccc2)cc1.CCC(C)c1ccc2ccccc2c1.CCC(C)c1ccccc1
• InChI: InChI=1S/C21H20O2.C17H20O.C16H18.5C14H14.C14H16.6C10H14O.C10H14/c1-3-15(2)16-10-12-20(13-11-16)23-21(22)19-9-8-17-6-4-5-7-18(17)14-19;1-3-14(2)16-9-11-17(12-10-16)18-13-15-7-5-4-6-8-15;1-3-13(2)14-9-11-16(12-10-14)15-7-5-4-6-8-15;5*1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-3-11(2)13-9-8-12-6-4-5-7-14(12)10-13;6*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10/h4-15H,3H2,1-2H3;4-12,14H,3,13H2,1-2H3;4-13H,3H2,1-2H3;5*3-10H,1-2H3;4-11H,3H2,1-2H3;6*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3
• InChIKey: JVXIOFBHNURVBB-UHFFFAOYSA-N
• XLogP: 60.51
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2886.21
LogP ≤ 5	60.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;2-butan-2-ylnaphthalene;hexakis(4-butan-2-ylphenol);1-butan-2-yl-4-phenylbenzene;1-butan-2-yl-4-phenylmethoxybenzene;(4-butan-2-ylphenyl) naphthalene-2-carboxylate;pentakis(1,2-dimethyl-1,2-dihydroacenaphthylene)?

The IUPAC name of butan-2-ylbenzene;2-butan-2-ylnaphthalene;hexakis(4-butan-2-ylphenol);1-butan-2-yl-4-phenylbenzene;1-butan-2-yl-4-phenylmethoxybenzene;(4-butan-2-ylphenyl) naphthalene-2-carboxylate;pentakis(1,2-dimethyl-1,2-dihydroacenaphthylene) (CID 159039776) is butan-2-ylbenzene;2-butan-2-ylnaphthalene;hexakis(4-butan-2-ylphenol);1-butan-2-yl-4-phenylbenzene;1-butan-2-yl-4-phenylmethoxybenzene;(4-butan-2-ylphenyl) naphthalene-2-carboxylate;pentakis(1,2-dimethyl-1,2-dihydroacenaphthylene).

What is the SMILES notation for butan-2-ylbenzene;2-butan-2-ylnaphthalene;hexakis(4-butan-2-ylphenol);1-butan-2-yl-4-phenylbenzene;1-butan-2-yl-4-phenylmethoxybenzene;(4-butan-2-ylphenyl) naphthalene-2-carboxylate;pentakis(1,2-dimethyl-1,2-dihydroacenaphthylene)?

The canonical SMILES for butan-2-ylbenzene;2-butan-2-ylnaphthalene;hexakis(4-butan-2-ylphenol);1-butan-2-yl-4-phenylbenzene;1-butan-2-yl-4-phenylmethoxybenzene;(4-butan-2-ylphenyl) naphthalene-2-carboxylate;pentakis(1,2-dimethyl-1,2-dihydroacenaphthylene) is CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CC1c2cccc3cccc(c23)C1C.CCC(C)c1ccc(-c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)c2ccc3ccccc3c2)cc1.CCC(C)c1ccc(OCc2ccccc2)cc1.CCC(C)c1ccc2ccccc2c1.CCC(C)c1ccccc1.

What is the InChIKey of butan-2-ylbenzene;2-butan-2-ylnaphthalene;hexakis(4-butan-2-ylphenol);1-butan-2-yl-4-phenylbenzene;1-butan-2-yl-4-phenylmethoxybenzene;(4-butan-2-ylphenyl) naphthalene-2-carboxylate;pentakis(1,2-dimethyl-1,2-dihydroacenaphthylene)?

The InChIKey is JVXIOFBHNURVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O2.C17H20O.C16H18.5C14H14.C14H16.6C10H14O.C10H14/c1-3-15(2)16-10-12-20(13-11-16)23-21(22)19-9-8-17-6-4-5-7-18(17)14-19;1-3-14(2)16-9-11-17(12-10-16)18-13-15-7-5-4-6-8-15;1-3-13(2)14-9-11-16(12-10-14)15-7-5-4-6-8-15;5*1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-3-11(2)13-9-8-12-6-4-5-7-14(12)10-13;6*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10/h4-15H,3H2,1-2H3;4-12,14H,3,13H2,1-2H3;4-13H,3H2,1-2H3;5*3-10H,1-2H3;4-11H,3H2,1-2H3;6*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3.

What are the key properties of butan-2-ylbenzene;2-butan-2-ylnaphthalene;hexakis(4-butan-2-ylphenol);1-butan-2-yl-4-phenylbenzene;1-butan-2-yl-4-phenylmethoxybenzene;(4-butan-2-ylphenyl) naphthalene-2-carboxylate;pentakis(1,2-dimethyl-1,2-dihydroacenaphthylene)?

butan-2-ylbenzene;2-butan-2-ylnaphthalene;hexakis(4-butan-2-ylphenol);1-butan-2-yl-4-phenylbenzene;1-butan-2-yl-4-phenylmethoxybenzene;(4-butan-2-ylphenyl) naphthalene-2-carboxylate;pentakis(1,2-dimethyl-1,2-dihydroacenaphthylene) has a molecular weight of 2886.21 g/mol, XLogP of 60.51, 28 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-ylbenzene;2-butan-2-ylnaphthalene;hexakis(4-butan-2-ylphenol);1-butan-2-yl-4-phenylbenzene;1-butan-2-yl-4-phenylmethoxybenzene;(4-butan-2-ylphenyl) naphthalene-2-carboxylate;pentakis(1,2-dimethyl-1,2-dihydroacenaphthylene) is sourced from PubChem (CID 159039776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).