2,2-bis(1-benzothiophen-2-yl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

C25H16BNOS2 — CID 139129273

IUPAC2,2-bis(1-benzothiophen-2-yl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESc1ccc2sc([B-]3(c4cc5ccccc5s4)Oc4cccc5ccc[n+]3c45)cc2c1
InChIInChI=1S/C25H16BNOS2/c1-3-12-21-18(7-1)15-23(29-21)26(24-16-19-8-2-4-13-22(19)30-24)27-14-6-10-17-9-5-11-20(28-26)25(17)27/h1-16H
InChIKeySVKJQBTWLAELAG-UHFFFAOYSA-N
MW421.36 g/mol
LogP5.05
Rot. Bonds2

About 2,2-bis(1-benzothiophen-2-yl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

2,2-bis(1-benzothiophen-2-yl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 139129273) has the molecular formula C25H16BNOS2 and a molecular weight of 421.36 g/mol. Its IUPAC name is 2,2-bis(1-benzothiophen-2-yl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

Molecular Properties

Compound Name2,2-bis(1-benzothiophen-2-yl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID139129273
Molecular FormulaC25H16BNOS2
Molecular Weight421.36 g/mol
Exact Mass421.08
IUPAC Name2,2-bis(1-benzothiophen-2-yl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESc1ccc2sc([B-]3(c4cc5ccccc5s4)Oc4cccc5ccc[n+]3c45)cc2c1
InChIInChI=1S/C25H16BNOS2/c1-3-12-21-18(7-1)15-23(29-21)26(24-16-19-8-2-4-13-22(19)30-24)27-14-6-10-17-9-5-11-20(28-26)25(17)27/h1-16H
InChIKeySVKJQBTWLAELAG-UHFFFAOYSA-N
XLogP5.05
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.36
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-bis(1-benzothiophen-2-yl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene with MolForge

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Related Compounds

2,2-Diphenyl-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 15766313
CID 168338853
CID 168338853
2,2-Bis(4-iodophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 139038555
2,2-Bis(4-fluorophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 60040035
2,2-Bis(4-ethenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 139042937
2,2-Bis(1-benzothiophen-2-yl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 139129272
4,8-bis(8-oxyquinolinato)-4,8-Dihydro-p-diborino[2,3-b:5,6-b']dithiophene
CID 168338856
(2-Fluoro-3-pyridinyl)-quinolin-8-yloxy-thiophen-2-ylborane
CID 102496748
8-Quinolinyl di(2-thienyl)borinate
CID 9966878
(3-Chlorophenyl)-quinolin-8-yloxy-thiophen-2-ylborane
CID 10020749
Methyl-quinolin-8-yloxy-thiophen-2-ylborane
CID 10377554
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;quinolin-8-ol
CID 23593034

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1-benzothiophen-2-yl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The IUPAC name of 2,2-bis(1-benzothiophen-2-yl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 139129273) is 2,2-bis(1-benzothiophen-2-yl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.
What is the SMILES notation for 2,2-bis(1-benzothiophen-2-yl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The canonical SMILES for 2,2-bis(1-benzothiophen-2-yl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is c1ccc2sc([B-]3(c4cc5ccccc5s4)Oc4cccc5ccc[n+]3c45)cc2c1.
What is the InChIKey of 2,2-bis(1-benzothiophen-2-yl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is SVKJQBTWLAELAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BNOS2/c1-3-12-21-18(7-1)15-23(29-21)26(24-16-19-8-2-4-13-22(19)30-24)27-14-6-10-17-9-5-11-20(28-26)25(17)27/h1-16H.
What are the key properties of 2,2-bis(1-benzothiophen-2-yl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
2,2-bis(1-benzothiophen-2-yl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene has a molecular weight of 421.36 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1-benzothiophen-2-yl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is sourced from PubChem (CID 139129273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).