2-(2,6-dibutylanthracen-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C36H46O — CID 146439591

IUPAC2-(2,6-dibutylanthracen-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCCCCc1ccc2c(-c3cc(C(C)(C)CC(C)(C)C)ccc3O)c3cc(CCCC)ccc3cc2c1
InChIInChI=1S/C36H46O/c1-8-10-12-25-15-18-30-28(20-25)22-27-16-14-26(13-11-9-2)21-31(27)34(30)32-23-29(17-19-33(32)37)36(6,7)24-35(3,4)5/h14-23,37H,8-13,24H2,1-7H3
InChIKeyJOFMHTWTAXGLRH-UHFFFAOYSA-N
MW494.76 g/mol
LogP10.76
Rot. Bonds9

About 2-(2,6-dibutylanthracen-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(2,6-dibutylanthracen-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 146439591) has the molecular formula C36H46O and a molecular weight of 494.76 g/mol. Its IUPAC name is 2-(2,6-dibutylanthracen-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(2,6-dibutylanthracen-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID146439591
Molecular FormulaC36H46O
Molecular Weight494.76 g/mol
Exact Mass494.35
IUPAC Name2-(2,6-dibutylanthracen-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCCCCc1ccc2c(-c3cc(C(C)(C)CC(C)(C)C)ccc3O)c3cc(CCCC)ccc3cc2c1
InChIInChI=1S/C36H46O/c1-8-10-12-25-15-18-30-28(20-25)22-27-16-14-26(13-11-9-2)21-31(27)34(30)32-23-29(17-19-33(32)37)36(6,7)24-35(3,4)5/h14-23,37H,8-13,24H2,1-7H3
InChIKeyJOFMHTWTAXGLRH-UHFFFAOYSA-N
XLogP10.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 510.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[2-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-octylphenyl]-phenylmethanone
CID 151609819
4-butyl-2-(3,5-ditert-butylphenyl)phenol
CID 141194597
6-hexyl-1-(6-hexyl-2-phenylnaphthalen-1-yl)naphthalen-2-ol
CID 166440328
2-(5-butyl-2-hydroxyphenyl)-4-methylphenol
CID 58663399
3-(3-butyl-7,7-dimethylnaphtho[2,1-b][1]benzosilol-9-yl)pentan-3-amine
CID 123395999
6-pentylnaphthalen-1-ol
CID 69480806
2-butyl-6-propylnaphthalene;propane
CID 123540121
4-(3-hydroxypropyl)-2-(2,4,4-trimethylpentan-2-yl)phenol
CID 22734658
3-(3-butyl-7,7-dimethylbenzo[g]fluoren-9-yl)pentan-3-amine
CID 123256289
6,16-bis[2-(4-butylphenyl)ethyl]pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene
CID 168727375
2-(3-tert-butylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 159896343
2,4-bis(2-methylbutan-2-yl)phenol;4-butylphenol
CID 160837498

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dibutylanthracen-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(2,6-dibutylanthracen-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 146439591) is 2-(2,6-dibutylanthracen-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(2,6-dibutylanthracen-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(2,6-dibutylanthracen-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CCCCc1ccc2c(-c3cc(C(C)(C)CC(C)(C)C)ccc3O)c3cc(CCCC)ccc3cc2c1.
What is the InChIKey of 2-(2,6-dibutylanthracen-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is JOFMHTWTAXGLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O/c1-8-10-12-25-15-18-30-28(20-25)22-27-16-14-26(13-11-9-2)21-31(27)34(30)32-23-29(17-19-33(32)37)36(6,7)24-35(3,4)5/h14-23,37H,8-13,24H2,1-7H3.
What are the key properties of 2-(2,6-dibutylanthracen-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(2,6-dibutylanthracen-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 494.76 g/mol, XLogP of 10.76, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dibutylanthracen-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 146439591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).