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

C39H24BN3OS — CID 140795607

IUPAC2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12,14-diphenyl-10-oxa-2,14-diaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
SMILESc1ccc(B2c3oc4ccccc4c3N(c3nccc4c3sc3ccccc34)c3c2n(-c2ccccc2)c2ccccc32)cc1
InChIInChI=1S/C39H24BN3OS/c1-3-13-25(14-4-1)40-37-34(29-18-7-10-20-31(29)42(37)26-15-5-2-6-16-26)43(35-30-19-8-11-21-32(30)44-38(35)40)39-36-28(23-24-41-39)27-17-9-12-22-33(27)45-36/h1-24H
InChIKeyFHHWAOKDHWCPME-UHFFFAOYSA-N
MW593.52 g/mol
LogP8.44
Rot. Bonds3

About 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12,14-diphenyl-10-oxa-2,14-diaza-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)-12,14-diphenyl-10-oxa-2,14-diaza-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 140795607) has the molecular formula C39H24BN3OS and a molecular weight of 593.52 g/mol. Its IUPAC name is 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12,14-diphenyl-10-oxa-2,14-diaza-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)-12,14-diphenyl-10-oxa-2,14-diaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
PubChem CID140795607
Molecular FormulaC39H24BN3OS
Molecular Weight593.52 g/mol
Exact Mass593.17
IUPAC Name2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12,14-diphenyl-10-oxa-2,14-diaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene
SMILESc1ccc(B2c3oc4ccccc4c3N(c3nccc4c3sc3ccccc34)c3c2n(-c2ccccc2)c2ccccc32)cc1
InChIInChI=1S/C39H24BN3OS/c1-3-13-25(14-4-1)40-37-34(29-18-7-10-20-31(29)42(37)26-15-5-2-6-16-26)43(35-30-19-8-11-21-32(30)44-38(35)40)39-36-28(23-24-41-39)27-17-9-12-22-33(27)45-36/h1-24H
InChIKeyFHHWAOKDHWCPME-UHFFFAOYSA-N
XLogP8.44
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.52
LogP ≤ 58.44
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)-12,14-diphenyl-10-oxa-2,14-diaza-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)-12,14-diphenyl-10-oxa-2,14-diaza-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)-12,14-diphenyl-10-oxa-2,14-diaza-12-borapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene (CID 140795607) is 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12,14-diphenyl-10-oxa-2,14-diaza-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)-12,14-diphenyl-10-oxa-2,14-diaza-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)-12,14-diphenyl-10-oxa-2,14-diaza-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(B2c3oc4ccccc4c3N(c3nccc4c3sc3ccccc34)c3c2n(-c2ccccc2)c2ccccc32)cc1.
What is the InChIKey of 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12,14-diphenyl-10-oxa-2,14-diaza-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 FHHWAOKDHWCPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24BN3OS/c1-3-13-25(14-4-1)40-37-34(29-18-7-10-20-31(29)42(37)26-15-5-2-6-16-26)43(35-30-19-8-11-21-32(30)44-38(35)40)39-36-28(23-24-41-39)27-17-9-12-22-33(27)45-36/h1-24H.
What are the key properties of 2-([1]benzothiolo[2,3-c]pyridin-1-yl)-12,14-diphenyl-10-oxa-2,14-diaza-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)-12,14-diphenyl-10-oxa-2,14-diaza-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 593.52 g/mol, XLogP of 8.44, 3 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)-12,14-diphenyl-10-oxa-2,14-diaza-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 140795607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).