2-tert-butyl-1-(4-methoxyphenyl)pyrene

C27H24O — CID 175568076

IUPAC2-tert-butyl-1-(4-methoxyphenyl)pyrene
SMILESCOc1ccc(-c2c(C(C)(C)C)cc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C27H24O/c1-27(2,3)23-16-20-9-8-17-6-5-7-18-12-15-22(26(20)24(17)18)25(23)19-10-13-21(28-4)14-11-19/h5-16H,1-4H3
InChIKeyDDIQUJXYKMXQQP-UHFFFAOYSA-N
MW364.49 g/mol
LogP7.56
Rot. Bonds2

About 2-tert-butyl-1-(4-methoxyphenyl)pyrene

2-tert-butyl-1-(4-methoxyphenyl)pyrene (PubChem CID 175568076) has the molecular formula C27H24O and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-tert-butyl-1-(4-methoxyphenyl)pyrene.

Molecular Properties

Compound Name2-tert-butyl-1-(4-methoxyphenyl)pyrene
PubChem CID175568076
Molecular FormulaC27H24O
Molecular Weight364.49 g/mol
Exact Mass364.18
IUPAC Name2-tert-butyl-1-(4-methoxyphenyl)pyrene
SMILESCOc1ccc(-c2c(C(C)(C)C)cc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C27H24O/c1-27(2,3)23-16-20-9-8-17-6-5-7-18-12-15-22(26(20)24(17)18)25(23)19-10-13-21(28-4)14-11-19/h5-16H,1-4H3
InChIKeyDDIQUJXYKMXQQP-UHFFFAOYSA-N
XLogP7.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(4-methoxyphenyl)-3-methylpyrene
CID 172999756
1-methoxy-2-(4-methoxyphenyl)pyrene
CID 174574739
2-tert-butyl-3-(2-tert-butylpyren-1-yl)isoquinolin-2-ium
CID 59546826
2-tert-butyl-N-[(2-methylpropan-2-yl)oxy]pyren-1-amine
CID 90793235
2-ethoxy-1,3,4,5-tetrakis(4-methoxyphenyl)pyrene
CID 175215990
4,10-ditert-butylpyrene
CID 140674457
1-tert-butyl-7-methoxynaphthalene
CID 608110
7,18-ditert-butyl-11,26-bis(4-methoxyphenyl)heptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3,5,7,9,11,13(23),14,16(24),17,19,21,25-tridecaene
CID 176553046
1-tert-butylcoronene
CID 23533016
1,3,6,8-tetrakis(4-methoxyphenyl)pyrene-2,7-diol
CID 163210794
2,7-diethoxy-1,3,6,8-tetrakis(4-methoxyphenyl)pyrene
CID 163210798
4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene
CID 59845242

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(4-methoxyphenyl)pyrene?
The IUPAC name of 2-tert-butyl-1-(4-methoxyphenyl)pyrene (CID 175568076) is 2-tert-butyl-1-(4-methoxyphenyl)pyrene.
What is the SMILES notation for 2-tert-butyl-1-(4-methoxyphenyl)pyrene?
The canonical SMILES for 2-tert-butyl-1-(4-methoxyphenyl)pyrene is COc1ccc(-c2c(C(C)(C)C)cc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of 2-tert-butyl-1-(4-methoxyphenyl)pyrene?
The InChIKey is DDIQUJXYKMXQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O/c1-27(2,3)23-16-20-9-8-17-6-5-7-18-12-15-22(26(20)24(17)18)25(23)19-10-13-21(28-4)14-11-19/h5-16H,1-4H3.
What are the key properties of 2-tert-butyl-1-(4-methoxyphenyl)pyrene?
2-tert-butyl-1-(4-methoxyphenyl)pyrene has a molecular weight of 364.49 g/mol, XLogP of 7.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(4-methoxyphenyl)pyrene is sourced from PubChem (CID 175568076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).