1-[3-tert-butyl-5-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]oxyphenyl]isoquinoline

C38H36N2O — CID 153429141

IUPAC1-[3-tert-butyl-5-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]oxyphenyl]isoquinoline
SMILESCC(C)(C)c1cc(Oc2cc(-c3cc(C(C)(C)C)ccn3)c3ccccc3c2)cc(-c2nccc3ccccc23)c1
InChIInChI=1S/C38H36N2O/c1-37(2,3)28-16-18-39-35(23-28)34-24-31(20-26-12-8-9-13-32(26)34)41-30-21-27(19-29(22-30)38(4,5)6)36-33-14-10-7-11-25(33)15-17-40-36/h7-24H,1-6H3
InChIKeyIRQVPPIGMBFDAN-UHFFFAOYSA-N
MW536.72 g/mol
LogP10.50
Rot. Bonds4

About 1-[3-tert-butyl-5-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]oxyphenyl]isoquinoline

1-[3-tert-butyl-5-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]oxyphenyl]isoquinoline (PubChem CID 153429141) has the molecular formula C38H36N2O and a molecular weight of 536.72 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]oxyphenyl]isoquinoline.

Molecular Properties

Compound Name1-[3-tert-butyl-5-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]oxyphenyl]isoquinoline
PubChem CID153429141
Molecular FormulaC38H36N2O
Molecular Weight536.72 g/mol
Exact Mass536.28
IUPAC Name1-[3-tert-butyl-5-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]oxyphenyl]isoquinoline
SMILESCC(C)(C)c1cc(Oc2cc(-c3cc(C(C)(C)C)ccn3)c3ccccc3c2)cc(-c2nccc3ccccc23)c1
InChIInChI=1S/C38H36N2O/c1-37(2,3)28-16-18-39-35(23-28)34-24-31(20-26-12-8-9-13-32(26)34)41-30-21-27(19-29(22-30)38(4,5)6)36-33-14-10-7-11-25(33)15-17-40-36/h7-24H,1-6H3
InChIKeyIRQVPPIGMBFDAN-UHFFFAOYSA-N
XLogP10.50
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(3-tert-butyl-5-isoquinolin-3-ylphenoxy)phenyl]isoquinoline
CID 153428960
3-[3-tert-butyl-5-[3-(4-tert-butyl-2-pyridinyl)phenoxy]phenyl]isoquinoline
CID 153428756
1-[3-tert-butyl-5-[9-[3-(4-tert-butyl-2-pyridinyl)phenyl]fluoren-9-yl]phenyl]isoquinoline
CID 153428819
8-(4-tert-butyl-2-pyridinyl)-6-[3-(4-tert-butyl-2-pyridinyl)phenoxy]quinoline
CID 153428997
4-tert-butyl-2-[4-[7-(4-tert-butyl-2-pyridinyl)naphthalen-1-yl]naphthalen-2-yl]pyridine
CID 155643269
2-(3-tert-butyl-5-isoquinolin-1-yloxyphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 153421001
1-(3-tert-butyl-5-methylphenoxy)isoquinoline
CID 153460811
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
8-(4-phenyl-2-pyridinyl)-6-[8-(4-phenyl-2-pyridinyl)isoquinolin-6-yl]oxyisoquinoline
CID 153428933
1-[4-[3,5-bis[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]phenoxy]phenyl]isoquinoline
CID 59512966
1-(3-tert-butyl-5-methylphenyl)-6-methylisoquinoline
CID 153463406
4-(3-tert-butyl-5-isoquinolin-1-ylphenoxy)-12,12-dimethyl-3-aza-11-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-20-ol
CID 162494110

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]oxyphenyl]isoquinoline?
The IUPAC name of 1-[3-tert-butyl-5-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]oxyphenyl]isoquinoline (CID 153429141) is 1-[3-tert-butyl-5-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]oxyphenyl]isoquinoline.
What is the SMILES notation for 1-[3-tert-butyl-5-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]oxyphenyl]isoquinoline?
The canonical SMILES for 1-[3-tert-butyl-5-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]oxyphenyl]isoquinoline is CC(C)(C)c1cc(Oc2cc(-c3cc(C(C)(C)C)ccn3)c3ccccc3c2)cc(-c2nccc3ccccc23)c1.
What is the InChIKey of 1-[3-tert-butyl-5-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]oxyphenyl]isoquinoline?
The InChIKey is IRQVPPIGMBFDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O/c1-37(2,3)28-16-18-39-35(23-28)34-24-31(20-26-12-8-9-13-32(26)34)41-30-21-27(19-29(22-30)38(4,5)6)36-33-14-10-7-11-25(33)15-17-40-36/h7-24H,1-6H3.
What are the key properties of 1-[3-tert-butyl-5-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]oxyphenyl]isoquinoline?
1-[3-tert-butyl-5-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]oxyphenyl]isoquinoline has a molecular weight of 536.72 g/mol, XLogP of 10.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-[4-(4-tert-butyl-2-pyridinyl)naphthalen-2-yl]oxyphenyl]isoquinoline is sourced from PubChem (CID 153429141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).