23,23-dimethyl-12-thia-5,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,6,9,14,16(24),17(22),18,20-undecaene

C23H16N2S — CID 170363530

IUPAC23,23-dimethyl-12-thia-5,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,6,9,14,16(24),17(22),18,20-undecaene
SMILESCC1(C)c2cccnc2-c2ccc3sc4ccc5ccncc5c4c3c21
InChIInChI=1S/C23H16N2S/c1-23(2)16-4-3-10-25-22(16)14-6-8-18-20(21(14)23)19-15-12-24-11-9-13(15)5-7-17(19)26-18/h3-12H,1-2H3
InChIKeyWCGVQHWPWDVYAP-UHFFFAOYSA-N
MW352.46 g/mol
LogP6.30
Rot. Bonds

About 23,23-dimethyl-12-thia-5,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,6,9,14,16(24),17(22),18,20-undecaene

23,23-dimethyl-12-thia-5,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,6,9,14,16(24),17(22),18,20-undecaene (PubChem CID 170363530) has the molecular formula C23H16N2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 23,23-dimethyl-12-thia-5,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,6,9,14,16(24),17(22),18,20-undecaene.

Molecular Properties

Compound Name23,23-dimethyl-12-thia-5,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,6,9,14,16(24),17(22),18,20-undecaene
PubChem CID170363530
Molecular FormulaC23H16N2S
Molecular Weight352.46 g/mol
Exact Mass352.10
IUPAC Name23,23-dimethyl-12-thia-5,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,6,9,14,16(24),17(22),18,20-undecaene
SMILESCC1(C)c2cccnc2-c2ccc3sc4ccc5ccncc5c4c3c21
InChIInChI=1S/C23H16N2S/c1-23(2)16-4-3-10-25-22(16)14-6-8-18-20(21(14)23)19-15-12-24-11-9-13(15)5-7-17(19)26-18/h3-12H,1-2H3
InChIKeyWCGVQHWPWDVYAP-UHFFFAOYSA-N
XLogP6.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 23,23-dimethyl-12-thia-5,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,6,9,14,16(24),17(22),18,20-undecaene with MolForge

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Related Compounds

20,20-dimethyl-5-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 170363204
20,20-dimethyl-6-propan-2-yl-9-thia-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 170363202
12,12,23,23-tetramethyl-6,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,6,9,14,16(24),17(22),18,20-undecaene
CID 170363282
[1]benzothiolo[2,3-h]isoquinoline
CID 14871970
3,3-dimethyl-14-oxa-8,23-diazahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene
CID 170363553
5,20,20-trimethyl-9-oxa-4,6,15-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 170363195
3-methyl-8,19-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
CID 170363364
3,3,14,14-tetramethyl-8,22-diazahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene
CID 170363337
3,3-dimethyl-14-oxa-8,23-diazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,15,17,19,21,23-undecaene
CID 170363296
12,12-dimethylfluoreno[2,1-b][1]benzothiole
CID 164804096
7-[14-(5,5-dimethylindeno[1,2-b]pyridin-7-yl)-6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13,15,17-nonaenyl]-5,5-dimethylindeno[1,2-b]pyridine
CID 59845241
5,6,9,9,20,20-hexamethyl-4,7,15-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 170363520

Frequently Asked Questions

What is the IUPAC name of 23,23-dimethyl-12-thia-5,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,6,9,14,16(24),17(22),18,20-undecaene?
The IUPAC name of 23,23-dimethyl-12-thia-5,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,6,9,14,16(24),17(22),18,20-undecaene (CID 170363530) is 23,23-dimethyl-12-thia-5,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,6,9,14,16(24),17(22),18,20-undecaene.
What is the SMILES notation for 23,23-dimethyl-12-thia-5,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,6,9,14,16(24),17(22),18,20-undecaene?
The canonical SMILES for 23,23-dimethyl-12-thia-5,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,6,9,14,16(24),17(22),18,20-undecaene is CC1(C)c2cccnc2-c2ccc3sc4ccc5ccncc5c4c3c21.
What is the InChIKey of 23,23-dimethyl-12-thia-5,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,6,9,14,16(24),17(22),18,20-undecaene?
The InChIKey is WCGVQHWPWDVYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2S/c1-23(2)16-4-3-10-25-22(16)14-6-8-18-20(21(14)23)19-15-12-24-11-9-13(15)5-7-17(19)26-18/h3-12H,1-2H3.
What are the key properties of 23,23-dimethyl-12-thia-5,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,6,9,14,16(24),17(22),18,20-undecaene?
23,23-dimethyl-12-thia-5,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,6,9,14,16(24),17(22),18,20-undecaene has a molecular weight of 352.46 g/mol, XLogP of 6.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 23,23-dimethyl-12-thia-5,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,6,9,14,16(24),17(22),18,20-undecaene is sourced from PubChem (CID 170363530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).