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

C34H33FN2 — CID 155908903

IUPAC3-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]isoquinoline
SMILESCC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2cc3ccccc3cn2)c(-c2ccc(F)cn2)c1
InChIInChI=1S/C34H33FN2/c1-33(2,3)24-11-14-27(29(18-24)31-16-13-26(35)21-37-31)28-15-12-25(34(4,5)6)19-30(28)32-17-22-9-7-8-10-23(22)20-36-32/h7-21H,1-6H3
InChIKeyOAPHDXYJNMJQOC-UHFFFAOYSA-N
MW488.65 g/mol
LogP9.36
Rot. Bonds3

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

3-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]isoquinoline (PubChem CID 155908903) has the molecular formula C34H33FN2 and a molecular weight of 488.65 g/mol. Its IUPAC name is 3-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]isoquinoline.

Molecular Properties

Compound Name3-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]isoquinoline
PubChem CID155908903
Molecular FormulaC34H33FN2
Molecular Weight488.65 g/mol
Exact Mass488.26
IUPAC Name3-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]isoquinoline
SMILESCC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2cc3ccccc3cn2)c(-c2ccc(F)cn2)c1
InChIInChI=1S/C34H33FN2/c1-33(2,3)24-11-14-27(29(18-24)31-16-13-26(35)21-37-31)28-15-12-25(34(4,5)6)19-30(28)32-17-22-9-7-8-10-23(22)20-36-32/h7-21H,1-6H3
InChIKeyOAPHDXYJNMJQOC-UHFFFAOYSA-N
XLogP9.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Phenylisoquinoline
CID 609614
1-Phenylisoquinoline
CID 137882
6,6'-Biquinoline
CID 620711
4-[6-(4-Fluorophenyl)-3,4-dihydronaphthalen-1-yl]pyridine
CID 25033735
3-(3-Benzylnaphthalen-2-yl)pyridine
CID 25130517
2-Isoquinolin-3-ylquinoline
CID 620696
1-(2-(1-Benzylpiperidin-4-yl)ethyl)isoquinoline
CID 9996767
Naphtho[2,3-h]quinoline
CID 6774
Thebenidine
CID 9133
Naphtho(2,1-f)quinoline
CID 9173
Naphtho(2,1,8-def)quinoline
CID 9408
4-[(E)-2-benzo[f]quinolin-1-ylvinyl]-N,N-dimethyl-aniline
CID 5904653

Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]isoquinoline?
The IUPAC name of 3-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]isoquinoline (CID 155908903) is 3-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]isoquinoline.
What is the SMILES notation for 3-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]isoquinoline?
The canonical SMILES for 3-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]isoquinoline is CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2cc3ccccc3cn2)c(-c2ccc(F)cn2)c1.
What is the InChIKey of 3-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]isoquinoline?
The InChIKey is OAPHDXYJNMJQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN2/c1-33(2,3)24-11-14-27(29(18-24)31-16-13-26(35)21-37-31)28-15-12-25(34(4,5)6)19-30(28)32-17-22-9-7-8-10-23(22)20-36-32/h7-21H,1-6H3.
What are the key properties of 3-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]isoquinoline?
3-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]isoquinoline has a molecular weight of 488.65 g/mol, XLogP of 9.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]phenyl]isoquinoline is sourced from PubChem (CID 155908903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).