3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline

C27H29N3 — CID 118642270

IUPAC3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline
SMILESCC(C)(C)c1cc(C(C)(C)C)nc(-c2cccc(-c3cc4ccccc4cn3)c2)n1
InChIInChI=1S/C27H29N3/c1-26(2,3)23-16-24(27(4,5)6)30-25(29-23)20-13-9-12-19(14-20)22-15-18-10-7-8-11-21(18)17-28-22/h7-17H,1-6H3
InChIKeyDZCIXFOMCKPERH-UHFFFAOYSA-N
MW395.55 g/mol
LogP6.95
Rot. Bonds2

About 3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline

3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline (PubChem CID 118642270) has the molecular formula C27H29N3 and a molecular weight of 395.55 g/mol. Its IUPAC name is 3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline.

Molecular Properties

Compound Name3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline
PubChem CID118642270
Molecular FormulaC27H29N3
Molecular Weight395.55 g/mol
Exact Mass395.24
IUPAC Name3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline
SMILESCC(C)(C)c1cc(C(C)(C)C)nc(-c2cccc(-c3cc4ccccc4cn3)c2)n1
InChIInChI=1S/C27H29N3/c1-26(2,3)23-16-24(27(4,5)6)30-25(29-23)20-13-9-12-19(14-20)22-15-18-10-7-8-11-21(18)17-28-22/h7-17H,1-6H3
InChIKeyDZCIXFOMCKPERH-UHFFFAOYSA-N
XLogP6.95
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(4,6-ditert-butylpyrimidin-2-yl)benzene-6-id-1-yl]isoquinoline;iridium
CID 140786479
3-[3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline;3-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]isoquinoline;ethane
CID 144987688
3-[3-[4-[3-(3,5-diphenylphenyl)-5-phenylphenyl]-6-[3-phenyl-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786256
3-[3-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]phenyl]isoquinoline
CID 140786223
3-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786454
4-tert-butyl-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 155790859
3-[3-(2-phenylpropan-2-yl)phenyl]isoquinoline
CID 162707825
3-[4-[2,6-bis(3-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
CID 122427585
3-azulen-2-ylisoquinoline
CID 139326489
3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 118543541
3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-isoquinolin-3-ylphenyl]isoquinoline
CID 118582488
3-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 118543537

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline?
The IUPAC name of 3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline (CID 118642270) is 3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline.
What is the SMILES notation for 3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline?
The canonical SMILES for 3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline is CC(C)(C)c1cc(C(C)(C)C)nc(-c2cccc(-c3cc4ccccc4cn3)c2)n1.
What is the InChIKey of 3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline?
The InChIKey is DZCIXFOMCKPERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3/c1-26(2,3)23-16-24(27(4,5)6)30-25(29-23)20-13-9-12-19(14-20)22-15-18-10-7-8-11-21(18)17-28-22/h7-17H,1-6H3.
What are the key properties of 3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline?
3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline has a molecular weight of 395.55 g/mol, XLogP of 6.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline is sourced from PubChem (CID 118642270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).