2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene

C33H19BN2S3 — CID 140795730

IUPAC2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
SMILESc1ccc(B2c3sc4ccccc4c3N(c3nccc4c3sc3ccccc34)c3c2sc2ccccc32)cc1
InChIInChI=1S/C33H19BN2S3/c1-2-10-20(11-3-1)34-31-28(23-13-5-8-16-26(23)38-31)36(29-24-14-6-9-17-27(24)39-32(29)34)33-30-22(18-19-35-33)21-12-4-7-15-25(21)37-30/h1-19H
InChIKeyYIQYYIKGOGXIIF-UHFFFAOYSA-N
MW550.54 g/mol
LogP8.18
Rot. Bonds2

About 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene

2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene (PubChem CID 140795730) has the molecular formula C33H19BN2S3 and a molecular weight of 550.54 g/mol. Its IUPAC name is 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene.

Molecular Properties

Compound Name2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
PubChem CID140795730
Molecular FormulaC33H19BN2S3
Molecular Weight550.54 g/mol
Exact Mass550.08
IUPAC Name2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
SMILESc1ccc(B2c3sc4ccccc4c3N(c3nccc4c3sc3ccccc34)c3c2sc2ccccc32)cc1
InChIInChI=1S/C33H19BN2S3/c1-2-10-20(11-3-1)34-31-28(23-13-5-8-16-26(23)38-31)36(29-24-14-6-9-17-27(24)39-32(29)34)33-30-22(18-19-35-33)21-12-4-7-15-25(21)37-30/h1-19H
InChIKeyYIQYYIKGOGXIIF-UHFFFAOYSA-N
XLogP8.18
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?
The IUPAC name of 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene (CID 140795730) is 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene.
What is the SMILES notation for 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?
The canonical SMILES for 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene is c1ccc(B2c3sc4ccccc4c3N(c3nccc4c3sc3ccccc34)c3c2sc2ccccc32)cc1.
What is the InChIKey of 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?
The InChIKey is YIQYYIKGOGXIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19BN2S3/c1-2-10-20(11-3-1)34-31-28(23-13-5-8-16-26(23)38-31)36(29-24-14-6-9-17-27(24)39-32(29)34)33-30-22(18-19-35-33)21-12-4-7-15-25(21)37-30/h1-19H.
What are the key properties of 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene?
2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene has a molecular weight of 550.54 g/mol, XLogP of 8.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12-phenyl-10,14-dithia-2-aza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene is sourced from PubChem (CID 140795730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).