2-tert-butyl-6-[3-[(2Z,4E)-5-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-methylindol-3-yl]penta-2,4-dienyl]-1-methylindol-2-yl]-4-methylphenol

C45H50N2O2 — CID 154681491

IUPAC2-tert-butyl-6-[3-[(2Z,4E)-5-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-methylindol-3-yl]penta-2,4-dienyl]-1-methylindol-2-yl]-4-methylphenol
SMILESCc1cc(-c2c(/C=C/C=C\Cc3c(-c4cc(C)cc(C(C)(C)C)c4O)n(C)c4ccccc34)c3ccccc3n2C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C45H50N2O2/c1-28-24-34(42(48)36(26-28)44(3,4)5)40-32(30-18-14-16-22-38(30)46(40)9)20-12-11-13-21-33-31-19-15-17-23-39(31)47(10)41(33)35-25-29(2)27-37(43(35)49)45(6,7)8/h11-20,22-27,48-49H,21H2,1-10H3/b13-11-,20-12+
InChIKeyFTUNYTVFSDHMDN-XKSGRZMBSA-N
MW650.91 g/mol
LogP11.44
Rot. Bonds6

About 2-tert-butyl-6-[3-[(2Z,4E)-5-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-methylindol-3-yl]penta-2,4-dienyl]-1-methylindol-2-yl]-4-methylphenol

2-tert-butyl-6-[3-[(2Z,4E)-5-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-methylindol-3-yl]penta-2,4-dienyl]-1-methylindol-2-yl]-4-methylphenol (PubChem CID 154681491) has the molecular formula C45H50N2O2 and a molecular weight of 650.91 g/mol. Its IUPAC name is 2-tert-butyl-6-[3-[(2Z,4E)-5-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-methylindol-3-yl]penta-2,4-dienyl]-1-methylindol-2-yl]-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[3-[(2Z,4E)-5-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-methylindol-3-yl]penta-2,4-dienyl]-1-methylindol-2-yl]-4-methylphenol
PubChem CID154681491
Molecular FormulaC45H50N2O2
Molecular Weight650.91 g/mol
Exact Mass650.39
IUPAC Name2-tert-butyl-6-[3-[(2Z,4E)-5-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-methylindol-3-yl]penta-2,4-dienyl]-1-methylindol-2-yl]-4-methylphenol
SMILESCc1cc(-c2c(/C=C/C=C\Cc3c(-c4cc(C)cc(C(C)(C)C)c4O)n(C)c4ccccc34)c3ccccc3n2C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C45H50N2O2/c1-28-24-34(42(48)36(26-28)44(3,4)5)40-32(30-18-14-16-22-38(30)46(40)9)20-12-11-13-21-33-31-19-15-17-23-39(31)47(10)41(33)35-25-29(2)27-37(43(35)49)45(6,7)8/h11-20,22-27,48-49H,21H2,1-10H3/b13-11-,20-12+
InChIKeyFTUNYTVFSDHMDN-XKSGRZMBSA-N
XLogP11.44
TPSA50.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.91
LogP ≤ 511.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-[3-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-propylindol-3-yl]-2-pyridinyl]-1-propylindol-2-yl]-4-methylphenol;carbanide;hafnium
CID 154622745
2-tert-butyl-6-[3-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-ethylindol-3-yl]-2-pyridinyl]-1-ethylindol-2-yl]-4-methylphenol
CID 154622742
2-tert-butyl-6-[3-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-phenylindol-3-yl]-2-pyridinyl]-1-phenylindol-2-yl]-4-methylphenol
CID 154622756
2-tert-butyl-4-methyl-6-phenylphenol
CID 14315744
2-[2-(benzotriazol-2-yl)-7-(3-tert-butyl-2-hydroxy-5-methylphenyl)-6-chlorobenzotriazol-5-yl]-6-tert-butyl-4-methylphenol
CID 172825279
2-tert-butyl-4-methyl-6-(3-phenylprop-2-enyl)phenol
CID 54476049
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2-tert-butyl-6-[6-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-pyridinyl]-4-methylphenol;methanidylbenzene;zirconium(2+)
CID 59104933
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[3-[(2Z,4E)-5-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-methylindol-3-yl]penta-2,4-dienyl]-1-methylindol-2-yl]-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-[3-[(2Z,4E)-5-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-methylindol-3-yl]penta-2,4-dienyl]-1-methylindol-2-yl]-4-methylphenol (CID 154681491) is 2-tert-butyl-6-[3-[(2Z,4E)-5-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-methylindol-3-yl]penta-2,4-dienyl]-1-methylindol-2-yl]-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-[3-[(2Z,4E)-5-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-methylindol-3-yl]penta-2,4-dienyl]-1-methylindol-2-yl]-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-[3-[(2Z,4E)-5-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-methylindol-3-yl]penta-2,4-dienyl]-1-methylindol-2-yl]-4-methylphenol is Cc1cc(-c2c(/C=C/C=C\Cc3c(-c4cc(C)cc(C(C)(C)C)c4O)n(C)c4ccccc34)c3ccccc3n2C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-[3-[(2Z,4E)-5-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-methylindol-3-yl]penta-2,4-dienyl]-1-methylindol-2-yl]-4-methylphenol?
The InChIKey is FTUNYTVFSDHMDN-XKSGRZMBSA-N. The full InChI is InChI=1S/C45H50N2O2/c1-28-24-34(42(48)36(26-28)44(3,4)5)40-32(30-18-14-16-22-38(30)46(40)9)20-12-11-13-21-33-31-19-15-17-23-39(31)47(10)41(33)35-25-29(2)27-37(43(35)49)45(6,7)8/h11-20,22-27,48-49H,21H2,1-10H3/b13-11-,20-12+.
What are the key properties of 2-tert-butyl-6-[3-[(2Z,4E)-5-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-methylindol-3-yl]penta-2,4-dienyl]-1-methylindol-2-yl]-4-methylphenol?
2-tert-butyl-6-[3-[(2Z,4E)-5-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-methylindol-3-yl]penta-2,4-dienyl]-1-methylindol-2-yl]-4-methylphenol has a molecular weight of 650.91 g/mol, XLogP of 11.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[3-[(2Z,4E)-5-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)-1-methylindol-3-yl]penta-2,4-dienyl]-1-methylindol-2-yl]-4-methylphenol is sourced from PubChem (CID 154681491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).