8-(12,14-diphenyl-10-thia-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-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine

C39H24BN3OS — CID 140795752

IUPAC8-(12,14-diphenyl-10-thia-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-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine
SMILESc1ccc(B2c3sc4ccccc4c3N(c3ccc4oc5ccncc5c4c3)c3c2n(-c2ccccc2)c2ccccc32)cc1
InChIInChI=1S/C39H24BN3OS/c1-3-11-25(12-4-1)40-38-36(28-15-7-9-17-32(28)42(38)26-13-5-2-6-14-26)43(37-29-16-8-10-18-35(29)45-39(37)40)27-19-20-33-30(23-27)31-24-41-22-21-34(31)44-33/h1-24H
InChIKeyJMFHHYRNKWMODS-UHFFFAOYSA-N
MW593.52 g/mol
LogP8.44
Rot. Bonds3

About 8-(12,14-diphenyl-10-thia-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-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine

8-(12,14-diphenyl-10-thia-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-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine (PubChem CID 140795752) has the molecular formula C39H24BN3OS and a molecular weight of 593.52 g/mol. Its IUPAC name is 8-(12,14-diphenyl-10-thia-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-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name8-(12,14-diphenyl-10-thia-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-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine
PubChem CID140795752
Molecular FormulaC39H24BN3OS
Molecular Weight593.52 g/mol
Exact Mass593.17
IUPAC Name8-(12,14-diphenyl-10-thia-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-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine
SMILESc1ccc(B2c3sc4ccccc4c3N(c3ccc4oc5ccncc5c4c3)c3c2n(-c2ccccc2)c2ccccc32)cc1
InChIInChI=1S/C39H24BN3OS/c1-3-11-25(12-4-1)40-38-36(28-15-7-9-17-32(28)42(38)26-13-5-2-6-14-26)43(37-29-16-8-10-18-35(29)45-39(37)40)27-19-20-33-30(23-27)31-24-41-22-21-34(31)44-33/h1-24H
InChIKeyJMFHHYRNKWMODS-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-(12,14-diphenyl-10-thia-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-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine with MolForge

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Related Compounds

1-N-dibenzothiophen-2-yl-7-N-(9-fluorodibenzothiophen-2-yl)-1-N-phenyl-7-N-pyridin-3-yldibenzofuran-1,7-diamine
CID 132180668
N-dibenzofuran-1-yl-N-dibenzothiophen-4-yl-9-(4-fluorophenyl)carbazol-3-amine
CID 138716829
N-dibenzofuran-1-yl-N-dibenzothiophen-2-yl-9-(4-fluorophenyl)carbazol-3-amine
CID 138716830
N-dibenzothiophen-4-yl-N-[4-[9-(4-fluorophenyl)carbazol-3-yl]phenyl]dibenzofuran-1-amine
CID 138716968
N-dibenzofuran-1-yl-N-dibenzothiophen-3-yl-9-(4-fluorophenyl)carbazol-3-amine
CID 138717115
N-dibenzofuran-1-yl-N-dibenzothiophen-1-yl-9-(4-fluorophenyl)carbazol-3-amine
CID 138717118
N-([1]benzothiolo[3,2-b][1]benzofuran-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine
CID 155617606
N-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine
CID 155617616
N-dibenzofuran-1-yl-N-dibenzothiophen-4-yl-9-(4-fluorophenyl)-5-methyl-5,6-dihydrocarbazol-3-amine
CID 164082843
N-dibenzofuran-1-yl-9-(4-fluorophenyl)-N-[(1Z,3E)-3-(2-methylphenyl)sulfanylhexa-1,3,5-trienyl]carbazol-3-amine
CID 166957107
N-dibenzofuran-1-yl-N-[(Z)-2-(3-ethenyl-1-benzothiophen-2-yl)ethenyl]-9-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1,2,7,8-tetrahydrocarbazol-3-amine
CID 166957397
8-[8-(3-Carbazol-9-ylphenyl)dibenzofuran-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 57544043

Frequently Asked Questions

What is the IUPAC name of 8-(12,14-diphenyl-10-thia-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-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of 8-(12,14-diphenyl-10-thia-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-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine (CID 140795752) is 8-(12,14-diphenyl-10-thia-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-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for 8-(12,14-diphenyl-10-thia-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-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for 8-(12,14-diphenyl-10-thia-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-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine is c1ccc(B2c3sc4ccccc4c3N(c3ccc4oc5ccncc5c4c3)c3c2n(-c2ccccc2)c2ccccc32)cc1.
What is the InChIKey of 8-(12,14-diphenyl-10-thia-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-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine?
The InChIKey is JMFHHYRNKWMODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24BN3OS/c1-3-11-25(12-4-1)40-38-36(28-15-7-9-17-32(28)42(38)26-13-5-2-6-14-26)43(37-29-16-8-10-18-35(29)45-39(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-(12,14-diphenyl-10-thia-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-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine?
8-(12,14-diphenyl-10-thia-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-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-(12,14-diphenyl-10-thia-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-octaen-2-yl)-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 140795752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).