16,18-dimethyl-2-thia-10,17-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene

C20H14N2S — CID 165170193

IUPAC16,18-dimethyl-2-thia-10,17-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
SMILESCc1cc2c(cc3c4c(nccc42)-c2ccccc2S3)c(C)n1
InChIInChI=1S/C20H14N2S/c1-11-9-16-13-7-8-21-20-14-5-3-4-6-17(14)23-18(19(13)20)10-15(16)12(2)22-11/h3-10H,1-2H3
InChIKeyVKCSYNDOIXOHNI-UHFFFAOYSA-N
MW314.41 g/mol
LogP5.53
Rot. Bonds

About 16,18-dimethyl-2-thia-10,17-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene

16,18-dimethyl-2-thia-10,17-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene (PubChem CID 165170193) has the molecular formula C20H14N2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 16,18-dimethyl-2-thia-10,17-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene.

Molecular Properties

Compound Name16,18-dimethyl-2-thia-10,17-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
PubChem CID165170193
Molecular FormulaC20H14N2S
Molecular Weight314.41 g/mol
Exact Mass314.09
IUPAC Name16,18-dimethyl-2-thia-10,17-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
SMILESCc1cc2c(cc3c4c(nccc42)-c2ccccc2S3)c(C)n1
InChIInChI=1S/C20H14N2S/c1-11-9-16-13-7-8-21-20-14-5-3-4-6-17(14)23-18(19(13)20)10-15(16)12(2)22-11/h3-10H,1-2H3
InChIKeyVKCSYNDOIXOHNI-UHFFFAOYSA-N
XLogP5.53
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.41
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16,18-dimethyl-2-thia-10,17-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene with MolForge

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Related Compounds

4,6,20,20-tetramethyl-5,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),2,4,6,8,10,12,14,16,18-decaene
CID 165170266
CID 165170192
CID 165170192
6,8,28,28-tetramethyl-7,16-diaza-28-silaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176880842
28,28-difluoro-6,8-dimethyl-7,16-diaza-28-silaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176881001
CID 176881118
CID 176881118
6,8-difluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176880751
6-fluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176880881
CID 165170371
CID 165170371
16-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-thia-10,20-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
CID 134604657
2,2-dimethyl-4,10-diaza-2-silapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
CID 165170345
2,2-dimethyl-10,17-diaza-2-silapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene
CID 165170188
CID 165170264
CID 165170264

Frequently Asked Questions

What is the IUPAC name of 16,18-dimethyl-2-thia-10,17-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
The IUPAC name of 16,18-dimethyl-2-thia-10,17-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene (CID 165170193) is 16,18-dimethyl-2-thia-10,17-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene.
What is the SMILES notation for 16,18-dimethyl-2-thia-10,17-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
The canonical SMILES for 16,18-dimethyl-2-thia-10,17-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene is Cc1cc2c(cc3c4c(nccc42)-c2ccccc2S3)c(C)n1.
What is the InChIKey of 16,18-dimethyl-2-thia-10,17-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
The InChIKey is VKCSYNDOIXOHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2S/c1-11-9-16-13-7-8-21-20-14-5-3-4-6-17(14)23-18(19(13)20)10-15(16)12(2)22-11/h3-10H,1-2H3.
What are the key properties of 16,18-dimethyl-2-thia-10,17-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene?
16,18-dimethyl-2-thia-10,17-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene has a molecular weight of 314.41 g/mol, XLogP of 5.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16,18-dimethyl-2-thia-10,17-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 165170193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).