8-(12,20-diphenyl-10-thia-2,20-diaza-12-borapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine

C39H24BN3OS — CID 140795562

IUPAC8-(12,20-diphenyl-10-thia-2,20-diaza-12-borapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine
SMILESc1ccc(B2c3sc4ccccc4c3N(c3ccc4oc5ccncc5c4c3)c3c2c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C39H24BN3OS/c1-3-11-25(12-4-1)40-36-28-15-7-9-17-32(28)42(26-13-5-2-6-14-26)39(36)43(37-29-16-8-10-18-35(29)45-38(37)40)27-19-20-33-30(23-27)31-24-41-22-21-34(31)44-33/h1-24H
InChIKeyHSLOSJLMXKBDHK-UHFFFAOYSA-N
MW593.52 g/mol
LogP8.44
Rot. Bonds3

About 8-(12,20-diphenyl-10-thia-2,20-diaza-12-borapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine

8-(12,20-diphenyl-10-thia-2,20-diaza-12-borapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine (PubChem CID 140795562) has the molecular formula C39H24BN3OS and a molecular weight of 593.52 g/mol. Its IUPAC name is 8-(12,20-diphenyl-10-thia-2,20-diaza-12-borapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name8-(12,20-diphenyl-10-thia-2,20-diaza-12-borapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine
PubChem CID140795562
Molecular FormulaC39H24BN3OS
Molecular Weight593.52 g/mol
Exact Mass593.17
IUPAC Name8-(12,20-diphenyl-10-thia-2,20-diaza-12-borapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine
SMILESc1ccc(B2c3sc4ccccc4c3N(c3ccc4oc5ccncc5c4c3)c3c2c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C39H24BN3OS/c1-3-11-25(12-4-1)40-36-28-15-7-9-17-32(28)42(26-13-5-2-6-14-26)39(36)43(37-29-16-8-10-18-35(29)45-38(37)40)27-19-20-33-30(23-27)31-24-41-22-21-34(31)44-33/h1-24H
InChIKeyHSLOSJLMXKBDHK-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 8-(12,20-diphenyl-10-thia-2,20-diaza-12-borapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(12,20-diphenyl-10-thia-2,20-diaza-12-borapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of 8-(12,20-diphenyl-10-thia-2,20-diaza-12-borapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine (CID 140795562) is 8-(12,20-diphenyl-10-thia-2,20-diaza-12-borapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for 8-(12,20-diphenyl-10-thia-2,20-diaza-12-borapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for 8-(12,20-diphenyl-10-thia-2,20-diaza-12-borapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine is c1ccc(B2c3sc4ccccc4c3N(c3ccc4oc5ccncc5c4c3)c3c2c2ccccc2n3-c2ccccc2)cc1.
What is the InChIKey of 8-(12,20-diphenyl-10-thia-2,20-diaza-12-borapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine?
The InChIKey is HSLOSJLMXKBDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24BN3OS/c1-3-11-25(12-4-1)40-36-28-15-7-9-17-32(28)42(26-13-5-2-6-14-26)39(36)43(37-29-16-8-10-18-35(29)45-38(37)40)27-19-20-33-30(23-27)31-24-41-22-21-34(31)44-33/h1-24H.
What are the key properties of 8-(12,20-diphenyl-10-thia-2,20-diaza-12-borapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine?
8-(12,20-diphenyl-10-thia-2,20-diaza-12-borapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine 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 8-(12,20-diphenyl-10-thia-2,20-diaza-12-borapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 140795562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).