12-(4-tert-butylnaphthalen-2-yl)-17-oxa-4,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene

C28H24N2O — CID 171581504

IUPAC12-(4-tert-butylnaphthalen-2-yl)-17-oxa-4,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene
SMILESCC(C)(C)c1cc(-c2nccc3oc4c(c23)CCc2ccncc2-4)cc2ccccc12
InChIInChI=1S/C28H24N2O/c1-28(2,3)23-15-19(14-18-6-4-5-7-20(18)23)26-25-21-9-8-17-10-12-29-16-22(17)27(21)31-24(25)11-13-30-26/h4-7,10-16H,8-9H2,1-3H3
InChIKeyNOGQBJLIQRIEMV-UHFFFAOYSA-N
MW404.51 g/mol
LogP7.11
Rot. Bonds1

About 12-(4-tert-butylnaphthalen-2-yl)-17-oxa-4,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene

12-(4-tert-butylnaphthalen-2-yl)-17-oxa-4,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene (PubChem CID 171581504) has the molecular formula C28H24N2O and a molecular weight of 404.51 g/mol. Its IUPAC name is 12-(4-tert-butylnaphthalen-2-yl)-17-oxa-4,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene.

Molecular Properties

Compound Name12-(4-tert-butylnaphthalen-2-yl)-17-oxa-4,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene
PubChem CID171581504
Molecular FormulaC28H24N2O
Molecular Weight404.51 g/mol
Exact Mass404.19
IUPAC Name12-(4-tert-butylnaphthalen-2-yl)-17-oxa-4,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene
SMILESCC(C)(C)c1cc(-c2nccc3oc4c(c23)CCc2ccncc2-4)cc2ccccc12
InChIInChI=1S/C28H24N2O/c1-28(2,3)23-15-19(14-18-6-4-5-7-20(18)23)26-25-21-9-8-17-10-12-29-16-22(17)27(21)31-24(25)11-13-30-26/h4-7,10-16H,8-9H2,1-3H3
InChIKeyNOGQBJLIQRIEMV-UHFFFAOYSA-N
XLogP7.11
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-(4-tert-butylnaphthalen-2-yl)-17-oxa-4,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene with MolForge

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Related Compounds

15-(4-tert-butylnaphthalen-2-yl)-17-oxa-6,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene
CID 171581179
4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(2-methyl-1-benzofuran-5-yl)furo[3,2-c]pyridine
CID 171718181
4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(2-methyl-1-benzothiophen-5-yl)furo[3,2-c]pyridine
CID 171718340
4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(3-methyl-1-benzofuran-7-yl)furo[3,2-c]pyridine
CID 171718233
4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzofuran-5-yl]furo[3,2-c]pyridine
CID 171717934
[4-[1-(4-tert-butylnaphthalen-2-yl)-[1]benzofuro[3,2-c]pyridin-6-yl]phenyl]-trimethylsilane
CID 171764340
[4-[1-(4-tert-butylnaphthalen-2-yl)-[1]benzofuro[3,2-c]pyridin-6-yl]phenyl]-trimethylgermane
CID 171764285
7-(4-tert-butylnaphthalen-2-yl)-2-thieno[2,3-b]pyridin-4-ylfuro[2,3-c]pyridine
CID 171717900
7-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-5,6-dihydro-1,8-phenanthroline
CID 171450261
7-(4-tert-butylnaphthalen-2-yl)-2-(3-methyl-1-benzofuran-2-yl)furo[2,3-c]pyridine
CID 170660593
4-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-[2-methyl-3-(2-methylpropyl)-1-benzofuran-5-yl]furo[3,2-c]pyridine
CID 171717754
7-(4-tert-butylnaphthalen-2-yl)-2-iodofuro[2,3-c]pyridine
CID 170660676

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butylnaphthalen-2-yl)-17-oxa-4,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene?
The IUPAC name of 12-(4-tert-butylnaphthalen-2-yl)-17-oxa-4,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene (CID 171581504) is 12-(4-tert-butylnaphthalen-2-yl)-17-oxa-4,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene.
What is the SMILES notation for 12-(4-tert-butylnaphthalen-2-yl)-17-oxa-4,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene?
The canonical SMILES for 12-(4-tert-butylnaphthalen-2-yl)-17-oxa-4,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene is CC(C)(C)c1cc(-c2nccc3oc4c(c23)CCc2ccncc2-4)cc2ccccc12.
What is the InChIKey of 12-(4-tert-butylnaphthalen-2-yl)-17-oxa-4,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene?
The InChIKey is NOGQBJLIQRIEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O/c1-28(2,3)23-15-19(14-18-6-4-5-7-20(18)23)26-25-21-9-8-17-10-12-29-16-22(17)27(21)31-24(25)11-13-30-26/h4-7,10-16H,8-9H2,1-3H3.
What are the key properties of 12-(4-tert-butylnaphthalen-2-yl)-17-oxa-4,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene?
12-(4-tert-butylnaphthalen-2-yl)-17-oxa-4,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene has a molecular weight of 404.51 g/mol, XLogP of 7.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-tert-butylnaphthalen-2-yl)-17-oxa-4,13-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene is sourced from PubChem (CID 171581504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).