1-(3,6-ditert-butyl-2-methoxynaphthalen-1-yl)isoquinoline

C28H31NO — CID 11176961

IUPAC1-(3,6-ditert-butyl-2-methoxynaphthalen-1-yl)isoquinoline
SMILESCOc1c(C(C)(C)C)cc2cc(C(C)(C)C)ccc2c1-c1nccc2ccccc12
InChIInChI=1S/C28H31NO/c1-27(2,3)20-12-13-21-19(16-20)17-23(28(4,5)6)26(30-7)24(21)25-22-11-9-8-10-18(22)14-15-29-25/h8-17H,1-7H3
InChIKeyOAARSTWYCXGTII-UHFFFAOYSA-N
MW397.56 g/mol
LogP7.66
Rot. Bonds2

About 1-(3,6-ditert-butyl-2-methoxynaphthalen-1-yl)isoquinoline

1-(3,6-ditert-butyl-2-methoxynaphthalen-1-yl)isoquinoline (PubChem CID 11176961) has the molecular formula C28H31NO and a molecular weight of 397.56 g/mol. Its IUPAC name is 1-(3,6-ditert-butyl-2-methoxynaphthalen-1-yl)isoquinoline.

Molecular Properties

Compound Name1-(3,6-ditert-butyl-2-methoxynaphthalen-1-yl)isoquinoline
PubChem CID11176961
Molecular FormulaC28H31NO
Molecular Weight397.56 g/mol
Exact Mass397.24
IUPAC Name1-(3,6-ditert-butyl-2-methoxynaphthalen-1-yl)isoquinoline
SMILESCOc1c(C(C)(C)C)cc2cc(C(C)(C)C)ccc2c1-c1nccc2ccccc12
InChIInChI=1S/C28H31NO/c1-27(2,3)20-12-13-21-19(16-20)17-23(28(4,5)6)26(30-7)24(21)25-22-11-9-8-10-18(22)14-15-29-25/h8-17H,1-7H3
InChIKeyOAARSTWYCXGTII-UHFFFAOYSA-N
XLogP7.66
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline
CID 172542924
6-tert-butyl-1-[3-[7-(6-tert-butylisoquinolin-1-yl)naphthalen-1-yl]phenyl]isoquinoline
CID 155643331
1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium
CID 166502136
2-tert-butyl-1-methoxynaphthalene
CID 169287795
1-(2-methoxy-5,6,7,8-tetraphenylnaphthalen-1-yl)isoquinoline
CID 122217303
6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene
CID 171417966
[1-[2-(3,5-ditert-butyl-4-methoxyphenyl)naphthalen-1-yl]naphthalen-2-yl]phosphane
CID 155147385
3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole
CID 59512962
10-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 140946759
5-tert-butylchrysene
CID 140946805
9-tert-butyl-4-(4-phenylphenyl)benzo[f]isoquinoline
CID 118566740
1-isoquinolin-1-yl-3-(4-methoxyphenyl)isoquinoline
CID 175029706

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-ditert-butyl-2-methoxynaphthalen-1-yl)isoquinoline?
The IUPAC name of 1-(3,6-ditert-butyl-2-methoxynaphthalen-1-yl)isoquinoline (CID 11176961) is 1-(3,6-ditert-butyl-2-methoxynaphthalen-1-yl)isoquinoline.
What is the SMILES notation for 1-(3,6-ditert-butyl-2-methoxynaphthalen-1-yl)isoquinoline?
The canonical SMILES for 1-(3,6-ditert-butyl-2-methoxynaphthalen-1-yl)isoquinoline is COc1c(C(C)(C)C)cc2cc(C(C)(C)C)ccc2c1-c1nccc2ccccc12.
What is the InChIKey of 1-(3,6-ditert-butyl-2-methoxynaphthalen-1-yl)isoquinoline?
The InChIKey is OAARSTWYCXGTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO/c1-27(2,3)20-12-13-21-19(16-20)17-23(28(4,5)6)26(30-7)24(21)25-22-11-9-8-10-18(22)14-15-29-25/h8-17H,1-7H3.
What are the key properties of 1-(3,6-ditert-butyl-2-methoxynaphthalen-1-yl)isoquinoline?
1-(3,6-ditert-butyl-2-methoxynaphthalen-1-yl)isoquinoline has a molecular weight of 397.56 g/mol, XLogP of 7.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-ditert-butyl-2-methoxynaphthalen-1-yl)isoquinoline is sourced from PubChem (CID 11176961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).