10-(2,2-dimethylpropyl)-16-thia-14,18,20-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(20),2,4,6,8(13),9,11,15(19),17-nonaene

C21H19N3S — CID 58162571

IUPAC10-(2,2-dimethylpropyl)-16-thia-14,18,20-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(20),2,4,6,8(13),9,11,15(19),17-nonaene
SMILESCC(C)(C)Cc1ccc2c(c1)c1ccccc1c1nc3ncsc3n21
InChIInChI=1S/C21H19N3S/c1-21(2,3)11-13-8-9-17-16(10-13)14-6-4-5-7-15(14)19-23-18-20(24(17)19)25-12-22-18/h4-10,12H,11H2,1-3H3
InChIKeyJEHJHZFTMIUXQQ-UHFFFAOYSA-N
MW345.47 g/mol
LogP5.84
Rot. Bonds1

About 10-(2,2-dimethylpropyl)-16-thia-14,18,20-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(20),2,4,6,8(13),9,11,15(19),17-nonaene

10-(2,2-dimethylpropyl)-16-thia-14,18,20-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(20),2,4,6,8(13),9,11,15(19),17-nonaene (PubChem CID 58162571) has the molecular formula C21H19N3S and a molecular weight of 345.47 g/mol. Its IUPAC name is 10-(2,2-dimethylpropyl)-16-thia-14,18,20-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(20),2,4,6,8(13),9,11,15(19),17-nonaene.

Molecular Properties

Compound Name10-(2,2-dimethylpropyl)-16-thia-14,18,20-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(20),2,4,6,8(13),9,11,15(19),17-nonaene
PubChem CID58162571
Molecular FormulaC21H19N3S
Molecular Weight345.47 g/mol
Exact Mass345.13
IUPAC Name10-(2,2-dimethylpropyl)-16-thia-14,18,20-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(20),2,4,6,8(13),9,11,15(19),17-nonaene
SMILESCC(C)(C)Cc1ccc2c(c1)c1ccccc1c1nc3ncsc3n21
InChIInChI=1S/C21H19N3S/c1-21(2,3)11-13-8-9-17-16(10-13)14-6-4-5-7-15(14)19-23-18-20(24(17)19)25-12-22-18/h4-10,12H,11H2,1-3H3
InChIKeyJEHJHZFTMIUXQQ-UHFFFAOYSA-N
XLogP5.84
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-(2,2-dimethylpropyl)-16-thia-14,18,20-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(20),2,4,6,8(13),9,11,15(19),17-nonaene with MolForge

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Related Compounds

3,7-bis(2,2-dimethylpropyl)imidazo[1,2-f]phenanthridine
CID 58163115
CID 161026691
CID 161026691
3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-[1,2,4]triazolo[4,3-f]phenanthridine
CID 58162639
10-tert-butyl-14,16,19,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 153277940
7-(2,2-dimethylpropyl)-3-[2,6-di(propan-2-yl)phenyl]-2-methylimidazo[1,2-f]phenanthridine;ethane;propane
CID 144979771
5,23-bis(2,2-dimethylpropyl)-1,18-diazaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene
CID 166029372
5,18-bis(2,2-dimethylpropyl)-3-methyl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 163422721
26-tert-butyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18,20,22,24(29),25,27-tetradecaene
CID 122393458
6-(2,2-dimethylpropyl)-2-[2-[6-(2,2-dimethylpropyl)pyrazolo[1,5-f]phenanthridin-2-yl]propan-2-yl]pyrazolo[1,5-f]phenanthridine
CID 58202805
13,14,18-tris(2,2-dimethylpropyl)-23,25,27-triazaheptacyclo[13.10.2.02,11.04,9.012,27.016,21.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16(21),17,19,22(26),23-tridecaene
CID 177119925
6-(2,2-dimethylpropyl)-9-methylpyrido[3,4-b]indole
CID 67988444
4-(2-ethyl-2-methylbutyl)-17-(2-propylcyclopropyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 135247173

Frequently Asked Questions

What is the IUPAC name of 10-(2,2-dimethylpropyl)-16-thia-14,18,20-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(20),2,4,6,8(13),9,11,15(19),17-nonaene?
The IUPAC name of 10-(2,2-dimethylpropyl)-16-thia-14,18,20-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(20),2,4,6,8(13),9,11,15(19),17-nonaene (CID 58162571) is 10-(2,2-dimethylpropyl)-16-thia-14,18,20-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(20),2,4,6,8(13),9,11,15(19),17-nonaene.
What is the SMILES notation for 10-(2,2-dimethylpropyl)-16-thia-14,18,20-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(20),2,4,6,8(13),9,11,15(19),17-nonaene?
The canonical SMILES for 10-(2,2-dimethylpropyl)-16-thia-14,18,20-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(20),2,4,6,8(13),9,11,15(19),17-nonaene is CC(C)(C)Cc1ccc2c(c1)c1ccccc1c1nc3ncsc3n21.
What is the InChIKey of 10-(2,2-dimethylpropyl)-16-thia-14,18,20-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(20),2,4,6,8(13),9,11,15(19),17-nonaene?
The InChIKey is JEHJHZFTMIUXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3S/c1-21(2,3)11-13-8-9-17-16(10-13)14-6-4-5-7-15(14)19-23-18-20(24(17)19)25-12-22-18/h4-10,12H,11H2,1-3H3.
What are the key properties of 10-(2,2-dimethylpropyl)-16-thia-14,18,20-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(20),2,4,6,8(13),9,11,15(19),17-nonaene?
10-(2,2-dimethylpropyl)-16-thia-14,18,20-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(20),2,4,6,8(13),9,11,15(19),17-nonaene has a molecular weight of 345.47 g/mol, XLogP of 5.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,2-dimethylpropyl)-16-thia-14,18,20-triazapentacyclo[12.6.0.02,7.08,13.015,19]icosa-1(20),2,4,6,8(13),9,11,15(19),17-nonaene is sourced from PubChem (CID 58162571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).