3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]isoquinoline

C34H34N2O — CID 153428756

IUPAC3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]isoquinoline
SMILESCC(C)(C)c1cc(Oc2cccc(-c3cc(C(C)(C)C)ccn3)c2)cc(-c2cc3ccccc3cn2)c1
InChIInChI=1S/C34H34N2O/c1-33(2,3)27-14-15-35-32(21-27)24-12-9-13-29(17-24)37-30-18-26(16-28(20-30)34(4,5)6)31-19-23-10-7-8-11-25(23)22-36-31/h7-22H,1-6H3
InChIKeyDNBMDUMMHKXWHT-UHFFFAOYSA-N
MW486.66 g/mol
LogP9.35
Rot. Bonds4

About 3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]isoquinoline

3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]isoquinoline (PubChem CID 153428756) has the molecular formula C34H34N2O and a molecular weight of 486.66 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]isoquinoline.

Molecular Properties

Compound Name3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]isoquinoline
PubChem CID153428756
Molecular FormulaC34H34N2O
Molecular Weight486.66 g/mol
Exact Mass486.27
IUPAC Name3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]isoquinoline
SMILESCC(C)(C)c1cc(Oc2cccc(-c3cc(C(C)(C)C)ccn3)c2)cc(-c2cc3ccccc3cn2)c1
InChIInChI=1S/C34H34N2O/c1-33(2,3)27-14-15-35-32(21-27)24-12-9-13-29(17-24)37-30-18-26(16-28(20-30)34(4,5)6)31-19-23-10-7-8-11-25(23)22-36-31/h7-22H,1-6H3
InChIKeyDNBMDUMMHKXWHT-UHFFFAOYSA-N
XLogP9.35
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline
CID 153428960
8-(4-tert-butyl-2-pyridinyl)-6-[3-(4-tert-butyl-2-pyridinyl)phenoxy]quinoline
CID 153428997
4-tert-butyl-2-[3-(4-tert-butyl-2-pyridinyl)phenyl]-6-phenylpyridine
CID 170196288
3-[3-(3-pyridin-2-yloxyphenoxy)phenyl]isoquinoline
CID 159467919
1-[3-tert-butyl-5-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]oxyphenyl]isoquinoline
CID 153429141
3-[3-(4-pyridin-2-ylnaphthalen-2-yl)oxyphenyl]isoquinoline
CID 153428799
3-[3-(2-phenylpropan-2-yl)phenyl]isoquinoline
CID 162707825
[2-(4-tert-butylnaphthalen-2-yl)-6-[3-(4-tert-butyl-2-pyridinyl)phenoxy]-4-pyridinyl]-trimethylsilane
CID 177122707
tris(4-tert-butyl-2-(3-phenylphenyl)pyridine);iridium(3+)
CID 161156371
4-tert-butyl-2-[3-[1-(4-tert-butyl-2-pyridinyl)-5,5-diethylbenzo[b][1]benzogermol-3-yl]oxyphenyl]pyridine
CID 172528313
2-[3-tert-butyl-5-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine
CID 168758281
2-[3-[3-tert-butyl-5-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine
CID 168758464

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]isoquinoline?
The IUPAC name of 3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]isoquinoline (CID 153428756) is 3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]isoquinoline.
What is the SMILES notation for 3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]isoquinoline?
The canonical SMILES for 3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]isoquinoline is CC(C)(C)c1cc(Oc2cccc(-c3cc(C(C)(C)C)ccn3)c2)cc(-c2cc3ccccc3cn2)c1.
What is the InChIKey of 3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]isoquinoline?
The InChIKey is DNBMDUMMHKXWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O/c1-33(2,3)27-14-15-35-32(21-27)24-12-9-13-29(17-24)37-30-18-26(16-28(20-30)34(4,5)6)31-19-23-10-7-8-11-25(23)22-36-31/h7-22H,1-6H3.
What are the key properties of 3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]isoquinoline?
3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]isoquinoline has a molecular weight of 486.66 g/mol, XLogP of 9.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]isoquinoline is sourced from PubChem (CID 153428756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).