8-chloro-17-(2,2-dimethylpropyl)-10,20-dithia-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene

C22H18ClNS2 — CID 155269249

IUPAC8-chloro-17-(2,2-dimethylpropyl)-10,20-dithia-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
SMILESCC(C)(C)Cc1ccc2c(c1)sc1cc3c(cc12)sc1c(Cl)nccc13
InChIInChI=1S/C22H18ClNS2/c1-22(2,3)11-12-4-5-13-15-9-19-16(10-18(15)25-17(13)8-12)14-6-7-24-21(23)20(14)26-19/h4-10H,11H2,1-3H3
InChIKeyVFYALZWDSLHZLF-UHFFFAOYSA-N
MW395.98 g/mol
LogP8.06
Rot. Bonds1

About 8-chloro-17-(2,2-dimethylpropyl)-10,20-dithia-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene

8-chloro-17-(2,2-dimethylpropyl)-10,20-dithia-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene (PubChem CID 155269249) has the molecular formula C22H18ClNS2 and a molecular weight of 395.98 g/mol. Its IUPAC name is 8-chloro-17-(2,2-dimethylpropyl)-10,20-dithia-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene.

Molecular Properties

Compound Name8-chloro-17-(2,2-dimethylpropyl)-10,20-dithia-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
PubChem CID155269249
Molecular FormulaC22H18ClNS2
Molecular Weight395.98 g/mol
Exact Mass395.06
IUPAC Name8-chloro-17-(2,2-dimethylpropyl)-10,20-dithia-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
SMILESCC(C)(C)Cc1ccc2c(c1)sc1cc3c(cc12)sc1c(Cl)nccc13
InChIInChI=1S/C22H18ClNS2/c1-22(2,3)11-12-4-5-13-15-9-19-16(10-18(15)25-17(13)8-12)14-6-7-24-21(23)20(14)26-19/h4-10H,11H2,1-3H3
InChIKeyVFYALZWDSLHZLF-UHFFFAOYSA-N
XLogP8.06
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.98
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 8-chloro-17-(2,2-dimethylpropyl)-10,20-dithia-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-17-(2,2-dimethylpropyl)-10,20-dithia-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene?
The IUPAC name of 8-chloro-17-(2,2-dimethylpropyl)-10,20-dithia-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene (CID 155269249) is 8-chloro-17-(2,2-dimethylpropyl)-10,20-dithia-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene.
What is the SMILES notation for 8-chloro-17-(2,2-dimethylpropyl)-10,20-dithia-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene?
The canonical SMILES for 8-chloro-17-(2,2-dimethylpropyl)-10,20-dithia-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene is CC(C)(C)Cc1ccc2c(c1)sc1cc3c(cc12)sc1c(Cl)nccc13.
What is the InChIKey of 8-chloro-17-(2,2-dimethylpropyl)-10,20-dithia-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene?
The InChIKey is VFYALZWDSLHZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNS2/c1-22(2,3)11-12-4-5-13-15-9-19-16(10-18(15)25-17(13)8-12)14-6-7-24-21(23)20(14)26-19/h4-10H,11H2,1-3H3.
What are the key properties of 8-chloro-17-(2,2-dimethylpropyl)-10,20-dithia-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene?
8-chloro-17-(2,2-dimethylpropyl)-10,20-dithia-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene has a molecular weight of 395.98 g/mol, XLogP of 8.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-17-(2,2-dimethylpropyl)-10,20-dithia-7-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene is sourced from PubChem (CID 155269249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).