3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-ol

C54H58N2O2 — CID 139150123

IUPAC3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-ol
SMILESCC(C)(C)c1ccc2c(-c3nccc4ccccc34)c(O)c(C(C)(C)C)cc2c1.CC(C)(C)c1ccc2c(-c3nccc4ccccc34)c(O)c(C(C)(C)C)cc2c1
InChIInChI=1S/2C27H29NO/c2*1-26(2,3)19-11-12-20-18(15-19)16-22(27(4,5)6)25(29)23(20)24-21-10-8-7-9-17(21)13-14-28-24/h2*7-16,29H,1-6H3
InChIKeyBXDILTLRJNFISB-UHFFFAOYSA-N
MW767.07 g/mol
LogP14.71
Rot. Bonds2

About 3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-ol

3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-ol (PubChem CID 139150123) has the molecular formula C54H58N2O2 and a molecular weight of 767.07 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-ol.

Molecular Properties

Compound Name3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-ol
PubChem CID139150123
Molecular FormulaC54H58N2O2
Molecular Weight767.07 g/mol
Exact Mass766.45
IUPAC Name3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-ol
SMILESCC(C)(C)c1ccc2c(-c3nccc4ccccc34)c(O)c(C(C)(C)C)cc2c1.CC(C)(C)c1ccc2c(-c3nccc4ccccc34)c(O)c(C(C)(C)C)cc2c1
InChIInChI=1S/2C27H29NO/c2*1-26(2,3)19-11-12-20-18(15-19)16-22(27(4,5)6)25(29)23(20)24-21-10-8-7-9-17(21)13-14-28-24/h2*7-16,29H,1-6H3
InChIKeyBXDILTLRJNFISB-UHFFFAOYSA-N
XLogP14.71
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.07
LogP ≤ 514.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4-Hydroxyphenyl)-2,7-Phenanthroline
CID 447874
6-[4-(Pyridin-4-ylmethyl)phenyl]naphthalen-2-ol
CID 46901929
1-[[Ethyl(pyridin-4-ylmethyl)amino]methyl]naphthalen-2-ol
CID 2396090
Dibenzo[f,h]quinolin-7-ol
CID 219962
(2R,3R,4aR,10aR)-4a-ethyl-3-methyl-2-pyridin-2-yl-4,9,10,10a-tetrahydro-1H-phenanthrene-2,3,7-triol
CID 10450738
16,16-Diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol chloride
CID 15281331
6-(3-Hydroxyphenyl)-1-(pyridin-3-yl)-2-naphthol
CID 24970356
6-(3-Hydroxyphenyl)-1-(pyridin-4-yl)-2-naphthol
CID 135955190
1-(Quinolin-3-ylaminomethyl)-naphthalen-2-ol
CID 951184
2-Pyridin-2-ylmethyl-naphthalen-1-ol
CID 15617857
5-[[(8-Hydroxyquinolin-5-yl)methyl-(naphthalen-1-ylmethyl)amino]methyl]quinolin-8-ol
CID 25268547
6-(4-(2-Methyl-1-(pyridin-4-yl)prop-1-enyl)phenyl)naphthalen-2-ol
CID 46854760

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-ol?
The IUPAC name of 3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-ol (CID 139150123) is 3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-ol.
What is the SMILES notation for 3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-ol?
The canonical SMILES for 3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-ol is CC(C)(C)c1ccc2c(-c3nccc4ccccc34)c(O)c(C(C)(C)C)cc2c1.CC(C)(C)c1ccc2c(-c3nccc4ccccc34)c(O)c(C(C)(C)C)cc2c1.
What is the InChIKey of 3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-ol?
The InChIKey is BXDILTLRJNFISB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H29NO/c2*1-26(2,3)19-11-12-20-18(15-19)16-22(27(4,5)6)25(29)23(20)24-21-10-8-7-9-17(21)13-14-28-24/h2*7-16,29H,1-6H3.
What are the key properties of 3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-ol?
3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-ol has a molecular weight of 767.07 g/mol, XLogP of 14.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-isoquinolin-1-ylnaphthalen-2-ol is sourced from PubChem (CID 139150123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).