3-[2-[4-(4-tert-butylphenyl)cyclohexa-2,5-dien-1-yl]phenyl]pyridine

C27H27N — CID 173148160

IUPAC3-[2-[4-(4-tert-butylphenyl)cyclohexa-2,5-dien-1-yl]phenyl]pyridine
SMILESCC(C)(C)c1ccc(C2C=CC(c3ccccc3-c3cccnc3)C=C2)cc1
InChIInChI=1S/C27H27N/c1-27(2,3)24-16-14-21(15-17-24)20-10-12-22(13-11-20)25-8-4-5-9-26(25)23-7-6-18-28-19-23/h4-20,22H,1-3H3
InChIKeyHBPWUVTVUWVKBL-UHFFFAOYSA-N
MW365.52 g/mol
LogP7.04
Rot. Bonds3

About 3-[2-[4-(4-tert-butylphenyl)cyclohexa-2,5-dien-1-yl]phenyl]pyridine

3-[2-[4-(4-tert-butylphenyl)cyclohexa-2,5-dien-1-yl]phenyl]pyridine (PubChem CID 173148160) has the molecular formula C27H27N and a molecular weight of 365.52 g/mol. Its IUPAC name is 3-[2-[4-(4-tert-butylphenyl)cyclohexa-2,5-dien-1-yl]phenyl]pyridine.

Molecular Properties

Compound Name3-[2-[4-(4-tert-butylphenyl)cyclohexa-2,5-dien-1-yl]phenyl]pyridine
PubChem CID173148160
Molecular FormulaC27H27N
Molecular Weight365.52 g/mol
Exact Mass365.21
IUPAC Name3-[2-[4-(4-tert-butylphenyl)cyclohexa-2,5-dien-1-yl]phenyl]pyridine
SMILESCC(C)(C)c1ccc(C2C=CC(c3ccccc3-c3cccnc3)C=C2)cc1
InChIInChI=1S/C27H27N/c1-27(2,3)24-16-14-21(15-17-24)20-10-12-22(13-11-20)25-8-4-5-9-26(25)23-7-6-18-28-19-23/h4-20,22H,1-3H3
InChIKeyHBPWUVTVUWVKBL-UHFFFAOYSA-N
XLogP7.04
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(4-tert-butylphenyl)phenyl]phenyl]pyridine
CID 90764339
(4-tert-butylphenyl)boronic acid;3-(4-tert-butylphenyl)pyridine
CID 165063634
3-(2-methylphenyl)pyridine
CID 4133191
3-(2-methoxyphenyl)pyridine
CID 4133297
3-[4-[6-[4-(4-tert-butylphenyl)phenyl]dibenzofuran-4-yl]phenyl]pyridine
CID 171760818
3-[4-tert-butyl-2,6-bis(2-tert-butylphenyl)phenyl]pyridine
CID 176828009
3-(2,5-dimethyl-4-pyridin-3-ylphenyl)pyridine
CID 155748097
3-(4-tert-butylphenyl)-1-oxo-2-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxylic acid
CID 134091293
3-(2-methoxy-3-pyridin-3-ylphenyl)pyridine
CID 46316374
3-(2-methyl-3-phenylphenyl)pyridine
CID 91046767
3-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine
CID 46317325
3-(5-pyridin-3-ylnaphthalen-1-yl)pyridine
CID 169050404

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-tert-butylphenyl)cyclohexa-2,5-dien-1-yl]phenyl]pyridine?
The IUPAC name of 3-[2-[4-(4-tert-butylphenyl)cyclohexa-2,5-dien-1-yl]phenyl]pyridine (CID 173148160) is 3-[2-[4-(4-tert-butylphenyl)cyclohexa-2,5-dien-1-yl]phenyl]pyridine.
What is the SMILES notation for 3-[2-[4-(4-tert-butylphenyl)cyclohexa-2,5-dien-1-yl]phenyl]pyridine?
The canonical SMILES for 3-[2-[4-(4-tert-butylphenyl)cyclohexa-2,5-dien-1-yl]phenyl]pyridine is CC(C)(C)c1ccc(C2C=CC(c3ccccc3-c3cccnc3)C=C2)cc1.
What is the InChIKey of 3-[2-[4-(4-tert-butylphenyl)cyclohexa-2,5-dien-1-yl]phenyl]pyridine?
The InChIKey is HBPWUVTVUWVKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N/c1-27(2,3)24-16-14-21(15-17-24)20-10-12-22(13-11-20)25-8-4-5-9-26(25)23-7-6-18-28-19-23/h4-20,22H,1-3H3.
What are the key properties of 3-[2-[4-(4-tert-butylphenyl)cyclohexa-2,5-dien-1-yl]phenyl]pyridine?
3-[2-[4-(4-tert-butylphenyl)cyclohexa-2,5-dien-1-yl]phenyl]pyridine has a molecular weight of 365.52 g/mol, XLogP of 7.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-tert-butylphenyl)cyclohexa-2,5-dien-1-yl]phenyl]pyridine is sourced from PubChem (CID 173148160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).