1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline

C34H28N2O — CID 153428960

IUPAC1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline
SMILESCC(C)(C)c1cc(Oc2cccc(-c3nccc4ccccc34)c2)cc(-c2cc3ccccc3cn2)c1
InChIInChI=1S/C34H28N2O/c1-34(2,3)28-17-27(32-20-24-10-4-5-11-26(24)22-36-32)19-30(21-28)37-29-13-8-12-25(18-29)33-31-14-7-6-9-23(31)15-16-35-33/h4-22H,1-3H3
InChIKeyJKUIARQIWQJSPW-UHFFFAOYSA-N
MW480.61 g/mol
LogP9.21
Rot. Bonds4

About 1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline

1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline (PubChem CID 153428960) has the molecular formula C34H28N2O and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline.

Molecular Properties

Compound Name1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline
PubChem CID153428960
Molecular FormulaC34H28N2O
Molecular Weight480.61 g/mol
Exact Mass480.22
IUPAC Name1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline
SMILESCC(C)(C)c1cc(Oc2cccc(-c3nccc4ccccc34)c2)cc(-c2cc3ccccc3cn2)c1
InChIInChI=1S/C34H28N2O/c1-34(2,3)28-17-27(32-20-24-10-4-5-11-26(24)22-36-32)19-30(21-28)37-29-13-8-12-25(18-29)33-31-14-7-6-9-23(31)15-16-35-33/h4-22H,1-3H3
InChIKeyJKUIARQIWQJSPW-UHFFFAOYSA-N
XLogP9.21
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]isoquinoline
CID 153428756
1-[3-tert-butyl-5-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]oxyphenyl]isoquinoline
CID 153429141
1-[3-(3-tert-butyl-5-isoquinolin-3-ylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]isoquinoline;platinum(2+)
CID 153428959
1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium
CID 166502136
3-[3-(4-pyridin-2-ylnaphthalen-2-yl)oxyphenyl]isoquinoline
CID 153428799
1-chloroisoquinoline;1-(3-methoxyphenyl)isoquinoline
CID 175032072
3-[3-(3-pyridin-2-yloxyphenoxy)phenyl]isoquinoline
CID 159467919
3-[3-(2-phenylpropan-2-yl)phenyl]isoquinoline
CID 162707825
1-(3-tert-butyl-5-methylphenoxy)isoquinoline
CID 153460811
1-[3-tert-butyl-5-[9-[3-(4-tert-butyl-2-pyridinyl)phenyl]fluoren-9-yl]phenyl]isoquinoline
CID 153428819
2-[3-tert-butyl-5-[3-(3-methylimidazole-1,3-diium-1-yl)phenoxy]phenyl]-4-(3-phenoxyphenyl)pyridine
CID 168758281
2,7-ditert-butyl-10-(4-tert-butylphenyl)-9-[3-[3-(2,6-dimethylphenyl)-5-isoquinolin-1-ylphenoxy]phenyl]-9-pyridin-2-ylacridine;2,7-ditert-butyl-10-(4-tert-butylphenyl)-9-[3-[3-(2,6-dimethylphenyl)-5-isoquinolin-3-ylphenoxy]phenyl]-9-pyridin-2-ylacridine;2,7-ditert-butyl-10-(4-tert-butylphenyl)-9-[3-[3-(2,6-dimethylphenyl)-5-quinolin-2-ylphenoxy]phenyl]-9-pyridin-2-ylacridine;2,7-ditert-butyl-10-(4-tert-butylphenyl)-9-pyridin-2-yl-9-[3-[3-pyridin-2-yl-5-(2,4,6-trimethylphenyl)phenoxy]phenyl]acridine;2,7-ditert-butyl-10-(4-tert-butylphenyl)-9-pyridin-2-yl-9-[3-[3-quinolin-2-yl-5-(2,4,6-trimethylphenyl)phenoxy]phenyl]acridine
CID 158489250

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline?
The IUPAC name of 1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline (CID 153428960) is 1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline.
What is the SMILES notation for 1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline?
The canonical SMILES for 1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline is CC(C)(C)c1cc(Oc2cccc(-c3nccc4ccccc34)c2)cc(-c2cc3ccccc3cn2)c1.
What is the InChIKey of 1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline?
The InChIKey is JKUIARQIWQJSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O/c1-34(2,3)28-17-27(32-20-24-10-4-5-11-26(24)22-36-32)19-30(21-28)37-29-13-8-12-25(18-29)33-31-14-7-6-9-23(31)15-16-35-33/h4-22H,1-3H3.
What are the key properties of 1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline?
1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline has a molecular weight of 480.61 g/mol, XLogP of 9.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline is sourced from PubChem (CID 153428960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).