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

C50H32B2N2O2S4 — CID 139129272

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.c1ccc2sc([B-]3(c4cc5ccccc5s4)Oc4cccc5ccc[n+]3c45)cc2c1
InChIInChI=1S/2C25H16BNOS2/c2*1-3-12-21-18(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/h2*1-16H
InChIKeyFCGLKZYVJOZOQJ-UHFFFAOYSA-N
MW842.71 g/mol
LogP10.11
Rot. Bonds4

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 139129272) has the molecular formula C50H32B2N2O2S4 and a molecular weight of 842.71 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 CID139129272
Molecular FormulaC50H32B2N2O2S4
Molecular Weight842.71 g/mol
Exact Mass842.15
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.c1ccc2sc([B-]3(c4cc5ccccc5s4)Oc4cccc5ccc[n+]3c45)cc2c1
InChIInChI=1S/2C25H16BNOS2/c2*1-3-12-21-18(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/h2*1-16H
InChIKeyFCGLKZYVJOZOQJ-UHFFFAOYSA-N
XLogP10.11
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.71
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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 139038554
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
(2R)-2-(2-phenylphenyl)-2-[2-[2-[(2R)-2-(2-phenylphenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]phenyl]phenyl]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 139173408
4,8-bis(8-oxyquinolinato)-4,8-Dihydro-p-diborino[2,3-b:5,6-b']dithiophene
CID 168338856
Spiro[3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-2,8'-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene]
CID 168342670
2-(1,3-Benzothiazol-2-yl)benzenethiolate;quinolin-8-ol;ZINC
CID 57735047
Bis[(2-methylquinolin-8-yl)oxy]-[(2-phenyl-1-benzothiophen-3-yl)oxy]gallane
CID 58825883
Bis[(2-methylquinolin-8-yl)oxy]-[4-(5-phenylthiophen-2-yl)phenoxy]alumane
CID 59318906
2,2-Bis(1-benzothiophen-2-yl)-3-oxa-2lambda4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 59471083
CID 66993449
CID 66993449
(4-Dibenzothiophen-4-ylphenoxy)-bis[(2-methylquinolin-8-yl)oxy]alumane
CID 140803106

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 139129272) 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.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 FCGLKZYVJOZOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H16BNOS2/c2*1-3-12-21-18(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/h2*1-16H.
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 842.71 g/mol, XLogP of 10.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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 139129272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).