2-tert-butyl-4-(6-phenylpyren-1-yl)phenol

C32H26O — CID 141380133

IUPAC2-tert-butyl-4-(6-phenylpyren-1-yl)phenol
SMILESCC(C)(C)c1cc(-c2ccc3ccc4c(-c5ccccc5)ccc5ccc2c3c54)ccc1O
InChIInChI=1S/C32H26O/c1-32(2,3)28-19-23(13-18-29(28)33)25-15-10-22-11-16-26-24(20-7-5-4-6-8-20)14-9-21-12-17-27(25)31(22)30(21)26/h4-19,33H,1-3H3
InChIKeyFOVRLRDWNLLLLR-UHFFFAOYSA-N
MW426.56 g/mol
LogP8.92
Rot. Bonds2

About 2-tert-butyl-4-(6-phenylpyren-1-yl)phenol

2-tert-butyl-4-(6-phenylpyren-1-yl)phenol (PubChem CID 141380133) has the molecular formula C32H26O and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-tert-butyl-4-(6-phenylpyren-1-yl)phenol.

Molecular Properties

Compound Name2-tert-butyl-4-(6-phenylpyren-1-yl)phenol
PubChem CID141380133
Molecular FormulaC32H26O
Molecular Weight426.56 g/mol
Exact Mass426.20
IUPAC Name2-tert-butyl-4-(6-phenylpyren-1-yl)phenol
SMILESCC(C)(C)c1cc(-c2ccc3ccc4c(-c5ccccc5)ccc5ccc2c3c54)ccc1O
InChIInChI=1S/C32H26O/c1-32(2,3)28-19-23(13-18-29(28)33)25-15-10-22-11-16-26-24(20-7-5-4-6-8-20)14-9-21-12-17-27(25)31(22)30(21)26/h4-19,33H,1-3H3
InChIKeyFOVRLRDWNLLLLR-UHFFFAOYSA-N
XLogP8.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3,6-tris(4-phenylphenyl)pyrene
CID 123689600
2,5-ditert-butyl-4-phenylphenol
CID 14592702
4-phenylperylene-1,7-diol
CID 155755188
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997
1-[3,5-bis(6-tert-butylpyren-1-yl)phenyl]-6-tert-butylpyrene
CID 20596778
1-(2-phenyl-5-pyren-1-ylphenyl)pyrene
CID 156656853
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604
4-naphthalen-2-yl-1,6-diphenylpyrene
CID 167335387
1-[4-[9,9-dimethyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]phenyl]-6-phenylpyrene
CID 156656915
1,6-bis(3,5-diphenylphenyl)pyrene
CID 59133444
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
20-[4-(6-tert-butylpyren-1-yl)-3-phenylphenyl]-23,23-dimethylhexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 123399996

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(6-phenylpyren-1-yl)phenol?
The IUPAC name of 2-tert-butyl-4-(6-phenylpyren-1-yl)phenol (CID 141380133) is 2-tert-butyl-4-(6-phenylpyren-1-yl)phenol.
What is the SMILES notation for 2-tert-butyl-4-(6-phenylpyren-1-yl)phenol?
The canonical SMILES for 2-tert-butyl-4-(6-phenylpyren-1-yl)phenol is CC(C)(C)c1cc(-c2ccc3ccc4c(-c5ccccc5)ccc5ccc2c3c54)ccc1O.
What is the InChIKey of 2-tert-butyl-4-(6-phenylpyren-1-yl)phenol?
The InChIKey is FOVRLRDWNLLLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O/c1-32(2,3)28-19-23(13-18-29(28)33)25-15-10-22-11-16-26-24(20-7-5-4-6-8-20)14-9-21-12-17-27(25)31(22)30(21)26/h4-19,33H,1-3H3.
What are the key properties of 2-tert-butyl-4-(6-phenylpyren-1-yl)phenol?
2-tert-butyl-4-(6-phenylpyren-1-yl)phenol has a molecular weight of 426.56 g/mol, XLogP of 8.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(6-phenylpyren-1-yl)phenol is sourced from PubChem (CID 141380133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).