2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrazine

C22H13BN2S2 — CID 156655228

IUPAC2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrazine
SMILESc1ccc2c(c1)Sc1cc(-c3cnccn3)cc3c1B2c1ccccc1S3
InChIInChI=1S/C22H13BN2S2/c1-3-7-18-15(5-1)23-16-6-2-4-8-19(16)27-21-12-14(11-20(26-18)22(21)23)17-13-24-9-10-25-17/h1-13H
InChIKeyOWYSMWZYJHUTES-UHFFFAOYSA-N
MW380.31 g/mol
LogP3.59
Rot. Bonds1

About 2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrazine

2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrazine (PubChem CID 156655228) has the molecular formula C22H13BN2S2 and a molecular weight of 380.31 g/mol. Its IUPAC name is 2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrazine.

Molecular Properties

Compound Name2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrazine
PubChem CID156655228
Molecular FormulaC22H13BN2S2
Molecular Weight380.31 g/mol
Exact Mass380.06
IUPAC Name2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrazine
SMILESc1ccc2c(c1)Sc1cc(-c3cnccn3)cc3c1B2c1ccccc1S3
InChIInChI=1S/C22H13BN2S2/c1-3-7-18-15(5-1)23-16-6-2-4-8-19(16)27-21-12-14(11-20(26-18)22(21)23)17-13-24-9-10-25-17/h1-13H
InChIKeyOWYSMWZYJHUTES-UHFFFAOYSA-N
XLogP3.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrazine?
The IUPAC name of 2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrazine (CID 156655228) is 2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrazine.
What is the SMILES notation for 2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrazine?
The canonical SMILES for 2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrazine is c1ccc2c(c1)Sc1cc(-c3cnccn3)cc3c1B2c1ccccc1S3.
What is the InChIKey of 2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrazine?
The InChIKey is OWYSMWZYJHUTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BN2S2/c1-3-7-18-15(5-1)23-16-6-2-4-8-19(16)27-21-12-14(11-20(26-18)22(21)23)17-13-24-9-10-25-17/h1-13H.
What are the key properties of 2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrazine?
2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrazine has a molecular weight of 380.31 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8,14-dithia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)pyrazine is sourced from PubChem (CID 156655228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).