8-(12,20-diphenyl-3-thia-11,20-diaza-12-borapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-11-yl)-[1]benzofuro[3,2-c]pyridine

C39H24BN3OS — CID 140795739

IUPAC8-(12,20-diphenyl-3-thia-11,20-diaza-12-borapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-11-yl)-[1]benzofuro[3,2-c]pyridine
SMILESc1ccc(B2c3c(n(-c4ccccc4)c4ccccc34)-c3sc4ccccc4c3N2c2ccc3oc4ccncc4c3c2)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)38(36)39-37(29-16-8-10-18-35(29)45-39)43(40)27-19-20-33-30(23-27)31-24-41-22-21-34(31)44-33/h1-24H
InChIKeyHYCVWAXANDICFY-UHFFFAOYSA-N
MW593.52 g/mol
LogP9.06
Rot. Bonds3

About 8-(12,20-diphenyl-3-thia-11,20-diaza-12-borapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-11-yl)-[1]benzofuro[3,2-c]pyridine

8-(12,20-diphenyl-3-thia-11,20-diaza-12-borapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-11-yl)-[1]benzofuro[3,2-c]pyridine (PubChem CID 140795739) has the molecular formula C39H24BN3OS and a molecular weight of 593.52 g/mol. Its IUPAC name is 8-(12,20-diphenyl-3-thia-11,20-diaza-12-borapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-11-yl)-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name8-(12,20-diphenyl-3-thia-11,20-diaza-12-borapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-11-yl)-[1]benzofuro[3,2-c]pyridine
PubChem CID140795739
Molecular FormulaC39H24BN3OS
Molecular Weight593.52 g/mol
Exact Mass593.17
IUPAC Name8-(12,20-diphenyl-3-thia-11,20-diaza-12-borapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-11-yl)-[1]benzofuro[3,2-c]pyridine
SMILESc1ccc(B2c3c(n(-c4ccccc4)c4ccccc34)-c3sc4ccccc4c3N2c2ccc3oc4ccncc4c3c2)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)38(36)39-37(29-16-8-10-18-35(29)45-39)43(40)27-19-20-33-30(23-27)31-24-41-22-21-34(31)44-33/h1-24H
InChIKeyHYCVWAXANDICFY-UHFFFAOYSA-N
XLogP9.06
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 ≤ 59.06
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-3-thia-11,20-diaza-12-borapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-11-yl)-[1]benzofuro[3,2-c]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(12,20-diphenyl-3-thia-11,20-diaza-12-borapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-11-yl)-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of 8-(12,20-diphenyl-3-thia-11,20-diaza-12-borapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-11-yl)-[1]benzofuro[3,2-c]pyridine (CID 140795739) is 8-(12,20-diphenyl-3-thia-11,20-diaza-12-borapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-11-yl)-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for 8-(12,20-diphenyl-3-thia-11,20-diaza-12-borapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-11-yl)-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for 8-(12,20-diphenyl-3-thia-11,20-diaza-12-borapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-11-yl)-[1]benzofuro[3,2-c]pyridine is c1ccc(B2c3c(n(-c4ccccc4)c4ccccc34)-c3sc4ccccc4c3N2c2ccc3oc4ccncc4c3c2)cc1.
What is the InChIKey of 8-(12,20-diphenyl-3-thia-11,20-diaza-12-borapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-11-yl)-[1]benzofuro[3,2-c]pyridine?
The InChIKey is HYCVWAXANDICFY-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)38(36)39-37(29-16-8-10-18-35(29)45-39)43(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-3-thia-11,20-diaza-12-borapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-11-yl)-[1]benzofuro[3,2-c]pyridine?
8-(12,20-diphenyl-3-thia-11,20-diaza-12-borapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-11-yl)-[1]benzofuro[3,2-c]pyridine has a molecular weight of 593.52 g/mol, XLogP of 9.06, 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-3-thia-11,20-diaza-12-borapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,14,16,18-octaen-11-yl)-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 140795739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).