5-[3-(4-tert-butyl-2-pyridinyl)phenyl]-8-(6-methyl-3-pyridinyl)isoquinoline

C30H27N3 — CID 171751572

IUPAC5-[3-(4-tert-butyl-2-pyridinyl)phenyl]-8-(6-methyl-3-pyridinyl)isoquinoline
SMILESCc1ccc(-c2ccc(-c3cccc(-c4cc(C(C)(C)C)ccn4)c3)c3ccncc23)cn1
InChIInChI=1S/C30H27N3/c1-20-8-9-23(18-33-20)26-11-10-25(27-13-14-31-19-28(26)27)21-6-5-7-22(16-21)29-17-24(12-15-32-29)30(2,3)4/h5-19H,1-4H3
InChIKeyFIPHVWYYFUUQKZ-UHFFFAOYSA-N
MW429.57 g/mol
LogP7.63
Rot. Bonds3

About 5-[3-(4-tert-butyl-2-pyridinyl)phenyl]-8-(6-methyl-3-pyridinyl)isoquinoline

5-[3-(4-tert-butyl-2-pyridinyl)phenyl]-8-(6-methyl-3-pyridinyl)isoquinoline (PubChem CID 171751572) has the molecular formula C30H27N3 and a molecular weight of 429.57 g/mol. Its IUPAC name is 5-[3-(4-tert-butyl-2-pyridinyl)phenyl]-8-(6-methyl-3-pyridinyl)isoquinoline.

Molecular Properties

Compound Name5-[3-(4-tert-butyl-2-pyridinyl)phenyl]-8-(6-methyl-3-pyridinyl)isoquinoline
PubChem CID171751572
Molecular FormulaC30H27N3
Molecular Weight429.57 g/mol
Exact Mass429.22
IUPAC Name5-[3-(4-tert-butyl-2-pyridinyl)phenyl]-8-(6-methyl-3-pyridinyl)isoquinoline
SMILESCc1ccc(-c2ccc(-c3cccc(-c4cc(C(C)(C)C)ccn4)c3)c3ccncc23)cn1
InChIInChI=1S/C30H27N3/c1-20-8-9-23(18-33-20)26-11-10-25(27-13-14-31-19-28(26)27)21-6-5-7-22(16-21)29-17-24(12-15-32-29)30(2,3)4/h5-19H,1-4H3
InChIKeyFIPHVWYYFUUQKZ-UHFFFAOYSA-N
XLogP7.63
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-tert-butylphenyl)-8-[3-(4-tert-butyl-2-pyridinyl)phenyl]quinoline
CID 171751639
5-[3-(4-tert-butyl-2-pyridinyl)benzene-4-id-1-yl]-8-[3-(4-methylphenyl)-5-phenylphenyl]isoquinoline;iridium;4-methyl-2-phenylpyridine
CID 171751767
8-[3-(4-tert-butyl-2-pyridinyl)phenyl]-5-(2,4-dimethylphenyl)quinoline
CID 171751706
tris(4-tert-butyl-2-(3-phenylphenyl)pyridine);iridium(3+)
CID 161156371
5-[3-(4-tert-butyl-2-pyridinyl)phenyl]-8-(2,4-dimethylphenyl)quinoxaline
CID 171751482
2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(2,6-dimethylphenyl)phenyl]phenyl]phenyl]phenyl]-3-(2,6-dimethylphenyl)phenyl]-4-tert-butylpyridine
CID 140838950
5-[3-(4-tert-butyl-2-pyridinyl)phenyl]-8-(2-methyl-3-phenylphenyl)quinoxaline
CID 171751604
4-tert-butyl-2-[3-(4-tert-butyl-2-pyridinyl)phenyl]-6-phenylpyridine
CID 170196288
2-[4-[2-[3,5-bis[2-[2-bromo-4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-3-bromophenyl]-4-methyl-5-phenylpyridine
CID 140838831
2-[4-[2-[3-[2-[6-[5-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-1-ylphenyl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-5-[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-1-ylphenyl]phenyl]phenyl]phenyl]-3-dibenzofuran-1-ylphenyl]-4-tert-butylpyridine
CID 153448961
2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)-2-phenylphenyl]phenyl]-5-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 134226053
8-[3-(4-tert-butyl-2-pyridinyl)phenyl]-5-(2,4-dimethylphenyl)-2-phenylquinoline
CID 171751766

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-tert-butyl-2-pyridinyl)phenyl]-8-(6-methyl-3-pyridinyl)isoquinoline?
The IUPAC name of 5-[3-(4-tert-butyl-2-pyridinyl)phenyl]-8-(6-methyl-3-pyridinyl)isoquinoline (CID 171751572) is 5-[3-(4-tert-butyl-2-pyridinyl)phenyl]-8-(6-methyl-3-pyridinyl)isoquinoline.
What is the SMILES notation for 5-[3-(4-tert-butyl-2-pyridinyl)phenyl]-8-(6-methyl-3-pyridinyl)isoquinoline?
The canonical SMILES for 5-[3-(4-tert-butyl-2-pyridinyl)phenyl]-8-(6-methyl-3-pyridinyl)isoquinoline is Cc1ccc(-c2ccc(-c3cccc(-c4cc(C(C)(C)C)ccn4)c3)c3ccncc23)cn1.
What is the InChIKey of 5-[3-(4-tert-butyl-2-pyridinyl)phenyl]-8-(6-methyl-3-pyridinyl)isoquinoline?
The InChIKey is FIPHVWYYFUUQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3/c1-20-8-9-23(18-33-20)26-11-10-25(27-13-14-31-19-28(26)27)21-6-5-7-22(16-21)29-17-24(12-15-32-29)30(2,3)4/h5-19H,1-4H3.
What are the key properties of 5-[3-(4-tert-butyl-2-pyridinyl)phenyl]-8-(6-methyl-3-pyridinyl)isoquinoline?
5-[3-(4-tert-butyl-2-pyridinyl)phenyl]-8-(6-methyl-3-pyridinyl)isoquinoline has a molecular weight of 429.57 g/mol, XLogP of 7.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-tert-butyl-2-pyridinyl)phenyl]-8-(6-methyl-3-pyridinyl)isoquinoline is sourced from PubChem (CID 171751572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).