3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)isoquinoline

C28H27N — CID 59798576

IUPAC3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)isoquinoline
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(-c3cc4ccccc4cn3)ccc1-2
InChIInChI=1S/C28H27N/c1-27(2,3)21-11-13-23-22-12-10-19(14-24(22)28(4,5)25(23)16-21)26-15-18-8-6-7-9-20(18)17-29-26/h6-17H,1-5H3
InChIKeyOSNZHGCWHPMXFA-UHFFFAOYSA-N
MW377.53 g/mol
LogP7.51
Rot. Bonds1

About 3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)isoquinoline

3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)isoquinoline (PubChem CID 59798576) has the molecular formula C28H27N and a molecular weight of 377.53 g/mol. Its IUPAC name is 3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)isoquinoline.

Molecular Properties

Compound Name3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)isoquinoline
PubChem CID59798576
Molecular FormulaC28H27N
Molecular Weight377.53 g/mol
Exact Mass377.21
IUPAC Name3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)isoquinoline
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(-c3cc4ccccc4cn3)ccc1-2
InChIInChI=1S/C28H27N/c1-27(2,3)21-11-13-23-22-12-10-19(14-24(22)28(4,5)25(23)16-21)26-15-18-8-6-7-9-20(18)17-29-26/h6-17H,1-5H3
InChIKeyOSNZHGCWHPMXFA-UHFFFAOYSA-N
XLogP7.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]isoquinoline
CID 155908966
2-tert-butyl-7-[4-[9,9-dimethyl-7-(3-phenylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluorene
CID 58881044
5,5-dimethyl-3-naphthalen-2-ylindeno[1,2-c]pyridine
CID 59182949
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]benzo[f]isoquinoline
CID 59470260
2-[9,9-dimethyl-7-[4-[4-(4-naphthalen-2-ylphenyl)phenyl]phenyl]fluoren-2-yl]-9,9-dimethyl-7-[4-[4-(4-naphthalen-2-ylphenyl)phenyl]phenyl]fluorene
CID 123193635
9-[7-(4-tert-butylphenyl)-9,9-dimethylfluoren-2-yl]-10-(2-naphthalen-2-ylphenyl)anthracene
CID 140808444
3-[3-(2-phenylpropan-2-yl)phenyl]isoquinoline
CID 162707825
10-(4-tert-butylphenyl)-9-(9,9-dimethylfluoren-2-yl)-2-naphthalen-2-ylanthracene
CID 59196069
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
2-(9,9-dimethylfluoren-2-yl)-5-phenylpyridine
CID 59859383
2,7-ditert-butyl-9,9-dimethyl-4-[4-(4-phenylphenyl)phenyl]fluorene
CID 58986922
2,7-ditert-butyl-9,9-dimethyl-4-[4-[4-(4-phenylphenyl)phenyl]phenyl]fluorene
CID 58986902

Frequently Asked Questions

What is the IUPAC name of 3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)isoquinoline?
The IUPAC name of 3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)isoquinoline (CID 59798576) is 3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)isoquinoline.
What is the SMILES notation for 3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)isoquinoline?
The canonical SMILES for 3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)isoquinoline is CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(-c3cc4ccccc4cn3)ccc1-2.
What is the InChIKey of 3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)isoquinoline?
The InChIKey is OSNZHGCWHPMXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N/c1-27(2,3)21-11-13-23-22-12-10-19(14-24(22)28(4,5)25(23)16-21)26-15-18-8-6-7-9-20(18)17-29-26/h6-17H,1-5H3.
What are the key properties of 3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)isoquinoline?
3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)isoquinoline has a molecular weight of 377.53 g/mol, XLogP of 7.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-tert-butyl-9,9-dimethylfluoren-2-yl)isoquinoline is sourced from PubChem (CID 59798576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).