14-tert-butyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C22H19NS — CID 129035064

IUPAC14-tert-butyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCC(C)(C)n1c2ccccc2c2c3c(ccc21)sc1ccccc13
InChIInChI=1S/C22H19NS/c1-22(2,3)23-16-10-6-4-8-14(16)20-17(23)12-13-19-21(20)15-9-5-7-11-18(15)24-19/h4-13H,1-3H3
InChIKeyKWOBZVMNGGRUDS-UHFFFAOYSA-N
MW329.47 g/mol
LogP6.92
Rot. Bonds

About 14-tert-butyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-tert-butyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 129035064) has the molecular formula C22H19NS and a molecular weight of 329.47 g/mol. Its IUPAC name is 14-tert-butyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name14-tert-butyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID129035064
Molecular FormulaC22H19NS
Molecular Weight329.47 g/mol
Exact Mass329.12
IUPAC Name14-tert-butyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCC(C)(C)n1c2ccccc2c2c3c(ccc21)sc1ccccc13
InChIInChI=1S/C22H19NS/c1-22(2,3)23-16-10-6-4-8-14(16)20-17(23)12-13-19-21(20)15-9-5-7-11-18(15)24-19/h4-13H,1-3H3
InChIKeyKWOBZVMNGGRUDS-UHFFFAOYSA-N
XLogP6.92
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.47
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14-tert-butyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Launch Full Analysis

Related Compounds

14-[4-[4-[4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167193395
21-methyl-9-thia-21-azahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene
CID 129296816
14-[3-(2-carbazol-9-ylpropan-2-yl)-2,4-bis(2-fluorophenyl)-5-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 163627548
14-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 129200115
21,43-bis(3,5-ditert-butylphenyl)-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene
CID 169289656
14-[4-[4-[3-(3-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167193582
14-(3-phenylquinoxalin-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 139422459
1-(2,2-dimethylpropyl)dibenzothiophene
CID 139500455
12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193517
9-chloro-27-thia-1,13-diazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.020,28.021,26.013,33]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(32),19(31),20(28),21,23,25,29-pentadecaene
CID 166694198
diphenyl-(9-phenylcarbazol-3-yl)-[4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-λ4-sulfane
CID 170248955
14,22-diphenyl-9-thia-14,22-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3,5,7,11,15(23),16,18,20-decaene
CID 118203573

Frequently Asked Questions

What is the IUPAC name of 14-tert-butyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 14-tert-butyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 129035064) is 14-tert-butyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 14-tert-butyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 14-tert-butyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is CC(C)(C)n1c2ccccc2c2c3c(ccc21)sc1ccccc13.
What is the InChIKey of 14-tert-butyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is KWOBZVMNGGRUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NS/c1-22(2,3)23-16-10-6-4-8-14(16)20-17(23)12-13-19-21(20)15-9-5-7-11-18(15)24-19/h4-13H,1-3H3.
What are the key properties of 14-tert-butyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
14-tert-butyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 329.47 g/mol, XLogP of 6.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-tert-butyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 129035064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).