17-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-12-oxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene

C37H37NO — CID 170678290

IUPAC17-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-12-oxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene
SMILESCC(C)(C)c1cc(-c2cc3ccc4c5cc6c(cc5oc4c3cn2)C(C)(C)CCC6(C)C)cc2ccccc12
InChIInChI=1S/C37H37NO/c1-35(2,3)29-17-24(16-22-10-8-9-11-25(22)29)32-18-23-12-13-26-27-19-30-31(37(6,7)15-14-36(30,4)5)20-33(27)39-34(26)28(23)21-38-32/h8-13,16-21H,14-15H2,1-7H3
InChIKeyGTJBERXXOLQIRX-UHFFFAOYSA-N
MW511.71 g/mol
LogP10.60
Rot. Bonds1

About 17-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-12-oxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene

17-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-12-oxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene (PubChem CID 170678290) has the molecular formula C37H37NO and a molecular weight of 511.71 g/mol. Its IUPAC name is 17-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-12-oxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene.

Molecular Properties

Compound Name17-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-12-oxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene
PubChem CID170678290
Molecular FormulaC37H37NO
Molecular Weight511.71 g/mol
Exact Mass511.29
IUPAC Name17-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-12-oxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene
SMILESCC(C)(C)c1cc(-c2cc3ccc4c5cc6c(cc5oc4c3cn2)C(C)(C)CCC6(C)C)cc2ccccc12
InChIInChI=1S/C37H37NO/c1-35(2,3)29-17-24(16-22-10-8-9-11-25(22)29)32-18-23-12-13-26-27-19-30-31(37(6,7)15-14-36(30,4)5)20-33(27)39-34(26)28(23)21-38-32/h8-13,16-21H,14-15H2,1-7H3
InChIKeyGTJBERXXOLQIRX-UHFFFAOYSA-N
XLogP10.60
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 17-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-12-oxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene with MolForge

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Related Compounds

7-(4-tert-butylnaphthalen-2-yl)-16,16,19,19-tetramethyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20)-octaene
CID 170678326
8-(4-tert-butylnaphthalen-2-yl)-6,16,16,19,19-pentamethyl-3-oxa-5,7-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15(20)-octaene
CID 168815870
1-(4-tert-butylnaphthalen-2-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzofuro[2,3-c]pyridine
CID 168852909
[6-(4-tert-butylnaphthalen-2-yl)-4-(4,4-dimethylcyclohexyl)-3-pyridinyl]-trimethylsilane
CID 177122780
1-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-6,7-dihydro-[1]benzofuro[2,3-c]pyridine
CID 176812431
13-(4-tert-butylnaphthalen-2-yl)-3,3,6,6,9-pentamethyl-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 176779865
[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-trimethylgermane
CID 177122651
4-(1-benzofuran-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
CID 171741463
[1-(4-tert-butylnaphthalen-2-yl)-[1]benzofuro[2,3-c]pyridin-6-yl]-trimethylgermane
CID 166018616
1-(4-tert-butylnaphthalen-2-yl)-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine
CID 154599340
2-(4-tert-butylnaphthalen-2-yl)-4-(7,7-difluoro-6,8-dihydro-5H-naphthalen-2-yl)pyridine
CID 165383632
3-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]furo[3,2-b]pyridine
CID 171741540

Frequently Asked Questions

What is the IUPAC name of 17-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-12-oxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene?
The IUPAC name of 17-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-12-oxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene (CID 170678290) is 17-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-12-oxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene.
What is the SMILES notation for 17-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-12-oxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene?
The canonical SMILES for 17-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-12-oxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene is CC(C)(C)c1cc(-c2cc3ccc4c5cc6c(cc5oc4c3cn2)C(C)(C)CCC6(C)C)cc2ccccc12.
What is the InChIKey of 17-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-12-oxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene?
The InChIKey is GTJBERXXOLQIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NO/c1-35(2,3)29-17-24(16-22-10-8-9-11-25(22)29)32-18-23-12-13-26-27-19-30-31(37(6,7)15-14-36(30,4)5)20-33(27)39-34(26)28(23)21-38-32/h8-13,16-21H,14-15H2,1-7H3.
What are the key properties of 17-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-12-oxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene?
17-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-12-oxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene has a molecular weight of 511.71 g/mol, XLogP of 10.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-12-oxa-16-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4(9),10,14,16,18,20-octaene is sourced from PubChem (CID 170678290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).