3,6-ditert-butyl-1-(3-tert-butylisoquinolin-1-yl)naphthalen-2-ol

C31H37NO — CID 136811978

IUPAC3,6-ditert-butyl-1-(3-tert-butylisoquinolin-1-yl)naphthalen-2-ol
SMILESCC(C)(C)c1ccc2c(-c3nc(C(C)(C)C)cc4ccccc34)c(O)c(C(C)(C)C)cc2c1
InChIInChI=1S/C31H37NO/c1-29(2,3)21-14-15-22-20(16-21)17-24(30(4,5)6)28(33)26(22)27-23-13-11-10-12-19(23)18-25(32-27)31(7,8)9/h10-18,33H,1-9H3
InChIKeyPUQOCPMHCCYUFS-UHFFFAOYSA-N
MW439.64 g/mol
LogP8.65
Rot. Bonds1

About 3,6-ditert-butyl-1-(3-tert-butylisoquinolin-1-yl)naphthalen-2-ol

3,6-ditert-butyl-1-(3-tert-butylisoquinolin-1-yl)naphthalen-2-ol (PubChem CID 136811978) has the molecular formula C31H37NO and a molecular weight of 439.64 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-(3-tert-butylisoquinolin-1-yl)naphthalen-2-ol.

Molecular Properties

Compound Name3,6-ditert-butyl-1-(3-tert-butylisoquinolin-1-yl)naphthalen-2-ol
PubChem CID136811978
Molecular FormulaC31H37NO
Molecular Weight439.64 g/mol
Exact Mass439.29
IUPAC Name3,6-ditert-butyl-1-(3-tert-butylisoquinolin-1-yl)naphthalen-2-ol
SMILESCC(C)(C)c1ccc2c(-c3nc(C(C)(C)C)cc4ccccc34)c(O)c(C(C)(C)C)cc2c1
InChIInChI=1S/C31H37NO/c1-29(2,3)21-14-15-22-20(16-21)17-24(30(4,5)6)28(33)26(22)27-23-13-11-10-12-19(23)18-25(32-27)31(7,8)9/h10-18,33H,1-9H3
InChIKeyPUQOCPMHCCYUFS-UHFFFAOYSA-N
XLogP8.65
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-(3-tert-butylisoquinolin-1-yl)naphthalen-2-ol?
The IUPAC name of 3,6-ditert-butyl-1-(3-tert-butylisoquinolin-1-yl)naphthalen-2-ol (CID 136811978) is 3,6-ditert-butyl-1-(3-tert-butylisoquinolin-1-yl)naphthalen-2-ol.
What is the SMILES notation for 3,6-ditert-butyl-1-(3-tert-butylisoquinolin-1-yl)naphthalen-2-ol?
The canonical SMILES for 3,6-ditert-butyl-1-(3-tert-butylisoquinolin-1-yl)naphthalen-2-ol is CC(C)(C)c1ccc2c(-c3nc(C(C)(C)C)cc4ccccc34)c(O)c(C(C)(C)C)cc2c1.
What is the InChIKey of 3,6-ditert-butyl-1-(3-tert-butylisoquinolin-1-yl)naphthalen-2-ol?
The InChIKey is PUQOCPMHCCYUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO/c1-29(2,3)21-14-15-22-20(16-21)17-24(30(4,5)6)28(33)26(22)27-23-13-11-10-12-19(23)18-25(32-27)31(7,8)9/h10-18,33H,1-9H3.
What are the key properties of 3,6-ditert-butyl-1-(3-tert-butylisoquinolin-1-yl)naphthalen-2-ol?
3,6-ditert-butyl-1-(3-tert-butylisoquinolin-1-yl)naphthalen-2-ol has a molecular weight of 439.64 g/mol, XLogP of 8.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-(3-tert-butylisoquinolin-1-yl)naphthalen-2-ol is sourced from PubChem (CID 136811978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).