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

C37H37NS — CID 170678326

IUPAC7-(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
SMILESCC(C)(C)c1cc(-c2cc3cc4sc5cc6c(cc5c4cc3cn2)C(C)(C)CCC6(C)C)cc2ccccc12
InChIInChI=1S/C37H37NS/c1-35(2,3)29-16-24(14-22-10-8-9-11-26(22)29)32-17-23-18-33-27(15-25(23)21-38-32)28-19-30-31(20-34(28)39-33)37(6,7)13-12-36(30,4)5/h8-11,14-21H,12-13H2,1-7H3
InChIKeyIULGSVWBWNISLN-UHFFFAOYSA-N
MW527.78 g/mol
LogP11.07
Rot. Bonds1

About 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

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 (PubChem CID 170678326) has the molecular formula C37H37NS and a molecular weight of 527.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID170678326
Molecular FormulaC37H37NS
Molecular Weight527.78 g/mol
Exact Mass527.26
IUPAC Name7-(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
SMILESCC(C)(C)c1cc(-c2cc3cc4sc5cc6c(cc5c4cc3cn2)C(C)(C)CCC6(C)C)cc2ccccc12
InChIInChI=1S/C37H37NS/c1-35(2,3)29-16-24(14-22-10-8-9-11-26(22)29)32-17-23-18-33-27(15-25(23)21-38-32)28-19-30-31(20-34(28)39-33)37(6,7)13-12-36(30,4)5/h8-11,14-21H,12-13H2,1-7H3
InChIKeyIULGSVWBWNISLN-UHFFFAOYSA-N
XLogP11.07
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.78
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiole
CID 169030116
15-(4-tert-butylnaphthalen-2-yl)-4,4,7,7,9-pentamethyl-17-thia-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 170678793
2-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-1,3-benzothiazole
CID 156665521
[6-(4-tert-butylnaphthalen-2-yl)-4-(4,4-dimethylcyclohexyl)-3-pyridinyl]-trimethylsilane
CID 177122780
[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-trimethylgermane
CID 177122651
[4-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-3-methylphenyl]-trimethylgermane
CID 171764411
15-(4-tert-butylnaphthalen-2-yl)-3,3,6,6-tetramethyl-9-(trideuteriomethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170679241
4,4,7,7-tetramethyl-12-phenyl-17-thia-13-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
CID 170678790
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
2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole
CID 156665312
1-(4-tert-butylnaphthalen-2-yl)-5,5,8,8-tetramethyl-6,7-dihydro-[1]benzofuro[2,3-c]pyridine
CID 176812431

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2cc3cc4sc5cc6c(cc5c4cc3cn2)C(C)(C)CCC6(C)C)cc2ccccc12.
What is the InChIKey of 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?
The InChIKey is IULGSVWBWNISLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NS/c1-35(2,3)29-16-24(14-22-10-8-9-11-26(22)29)32-17-23-18-33-27(15-25(23)21-38-32)28-19-30-31(20-34(28)39-33)37(6,7)13-12-36(30,4)5/h8-11,14-21H,12-13H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 527.78 g/mol, XLogP of 11.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170678326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).