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

C33H31N3O — CID 176787855

IUPAC3-[6-(2,6-ditert-butylpyrimidin-4-yl)dibenzofuran-4-yl]isoquinoline
SMILESCC(C)(C)c1cc(-c2cccc3c2oc2c(-c4cc5ccccc5cn4)cccc23)nc(C(C)(C)C)n1
InChIInChI=1S/C33H31N3O/c1-32(2,3)28-18-27(35-31(36-28)33(4,5)6)25-16-10-14-23-22-13-9-15-24(29(22)37-30(23)25)26-17-20-11-7-8-12-21(20)19-34-26/h7-19H,1-6H3
InChIKeyUJIDMGHGKFQPEI-UHFFFAOYSA-N
MW485.63 g/mol
LogP8.85
Rot. Bonds2

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

3-[6-(2,6-ditert-butylpyrimidin-4-yl)dibenzofuran-4-yl]isoquinoline (PubChem CID 176787855) has the molecular formula C33H31N3O and a molecular weight of 485.63 g/mol. Its IUPAC name is 3-[6-(2,6-ditert-butylpyrimidin-4-yl)dibenzofuran-4-yl]isoquinoline.

Molecular Properties

Compound Name3-[6-(2,6-ditert-butylpyrimidin-4-yl)dibenzofuran-4-yl]isoquinoline
PubChem CID176787855
Molecular FormulaC33H31N3O
Molecular Weight485.63 g/mol
Exact Mass485.25
IUPAC Name3-[6-(2,6-ditert-butylpyrimidin-4-yl)dibenzofuran-4-yl]isoquinoline
SMILESCC(C)(C)c1cc(-c2cccc3c2oc2c(-c4cc5ccccc5cn4)cccc23)nc(C(C)(C)C)n1
InChIInChI=1S/C33H31N3O/c1-32(2,3)28-18-27(35-31(36-28)33(4,5)6)25-16-10-14-23-22-13-9-15-24(29(22)37-30(23)25)26-17-20-11-7-8-12-21(20)19-34-26/h7-19H,1-6H3
InChIKeyUJIDMGHGKFQPEI-UHFFFAOYSA-N
XLogP8.85
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium
CID 176787709
3-(6,6,11,11-tetramethylnaphtho[2,3-b][1]benzofuran-4-yl)isoquinoline
CID 167317379
2,4-ditert-butyl-6-[3,5-dimethyl-4-[5-methyl-2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4-pyridinyl]phenyl]-1,3,5-triazine
CID 166496399
2,4-ditert-butyl-6-[4-[3-[6-(4,5-dimethyl-2-pyridinyl)dibenzofuran-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 164760528
5-tert-butyl-2-dibenzofuran-4-ylpyridine
CID 176637514
5-methyl-4-(1-methylnaphthalen-2-yl)-2-naphtho[1,2-b][1]benzofuran-10-ylpyridine
CID 176779290
3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline
CID 118642270
2-dibenzofuran-4-yl-5-methyl-4-(6-methylnaphthalen-2-yl)pyridine
CID 176779607
2-tert-butyl-4,6-bis(4-phenylphenyl)pyrimidine;2-tert-butyl-4-dibenzofuran-2-yl-6-phenylpyrimidine;2-tert-butyl-4-dibenzofuran-3-yl-6-phenylpyrimidine;2-tert-butyl-4-dibenzofuran-4-yl-6-phenylpyrimidine;2-tert-butyl-4-naphthalen-2-yl-6-phenylpyrimidine;2-tert-butyl-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 163417411
4-tert-butyl-2-(6-phenyldibenzofuran-4-yl)pyridine
CID 166573800
5-methyl-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(2,4,5-trimethylphenyl)pyridine
CID 155785024
3-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]isoquinoline
CID 155908966

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,6-ditert-butylpyrimidin-4-yl)dibenzofuran-4-yl]isoquinoline?
The IUPAC name of 3-[6-(2,6-ditert-butylpyrimidin-4-yl)dibenzofuran-4-yl]isoquinoline (CID 176787855) is 3-[6-(2,6-ditert-butylpyrimidin-4-yl)dibenzofuran-4-yl]isoquinoline.
What is the SMILES notation for 3-[6-(2,6-ditert-butylpyrimidin-4-yl)dibenzofuran-4-yl]isoquinoline?
The canonical SMILES for 3-[6-(2,6-ditert-butylpyrimidin-4-yl)dibenzofuran-4-yl]isoquinoline is CC(C)(C)c1cc(-c2cccc3c2oc2c(-c4cc5ccccc5cn4)cccc23)nc(C(C)(C)C)n1.
What is the InChIKey of 3-[6-(2,6-ditert-butylpyrimidin-4-yl)dibenzofuran-4-yl]isoquinoline?
The InChIKey is UJIDMGHGKFQPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O/c1-32(2,3)28-18-27(35-31(36-28)33(4,5)6)25-16-10-14-23-22-13-9-15-24(29(22)37-30(23)25)26-17-20-11-7-8-12-21(20)19-34-26/h7-19H,1-6H3.
What are the key properties of 3-[6-(2,6-ditert-butylpyrimidin-4-yl)dibenzofuran-4-yl]isoquinoline?
3-[6-(2,6-ditert-butylpyrimidin-4-yl)dibenzofuran-4-yl]isoquinoline has a molecular weight of 485.63 g/mol, XLogP of 8.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,6-ditert-butylpyrimidin-4-yl)dibenzofuran-4-yl]isoquinoline is sourced from PubChem (CID 176787855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).