2,2-bis(1-benzothiophen-2-yl)-3-oxa-2λ4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

C25H16NOS3+ — CID 59471083

IUPAC2,2-bis(1-benzothiophen-2-yl)-3-oxa-2λ4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESc1ccc2sc(S3(c4cc5ccccc5s4)Oc4cccc5ccc[n+]3c45)cc2c1
InChIInChI=1S/C25H16NOS3/c1-3-12-21-18(7-1)15-23(28-21)30(24-16-19-8-2-4-13-22(19)29-24)26-14-6-10-17-9-5-11-20(27-30)25(17)26/h1-16H/q+1
InChIKeyXCVHDPKOILDCBB-UHFFFAOYSA-N
MW442.61 g/mol
LogP7.55
Rot. Bonds2

About 2,2-bis(1-benzothiophen-2-yl)-3-oxa-2λ4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

2,2-bis(1-benzothiophen-2-yl)-3-oxa-2λ4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 59471083) has the molecular formula C25H16NOS3+ and a molecular weight of 442.61 g/mol. Its IUPAC name is 2,2-bis(1-benzothiophen-2-yl)-3-oxa-2λ4-thia-1-azoniatricyclo[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-2λ4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID59471083
Molecular FormulaC25H16NOS3+
Molecular Weight442.61 g/mol
Exact Mass442.04
IUPAC Name2,2-bis(1-benzothiophen-2-yl)-3-oxa-2λ4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESc1ccc2sc(S3(c4cc5ccccc5s4)Oc4cccc5ccc[n+]3c45)cc2c1
InChIInChI=1S/C25H16NOS3/c1-3-12-21-18(7-1)15-23(28-21)30(24-16-19-8-2-4-13-22(19)29-24)26-14-6-10-17-9-5-11-20(27-30)25(17)26/h1-16H/q+1
InChIKeyXCVHDPKOILDCBB-UHFFFAOYSA-N
XLogP7.55
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,2-bis(1-benzothiophen-2-yl)-3-oxa-2λ4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene with MolForge

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Related Compounds

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
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
4,8-bis(8-oxyquinolinato)-4,8-Dihydro-p-diborino[2,3-b:5,6-b']dithiophene
CID 168338856
8-Quinolinyl di(2-thienyl)borinate
CID 9966878
Methyl-quinolin-8-yloxy-thiophen-2-ylborane
CID 10377554
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;iridium;quinolin-8-ol
CID 23593034
2-(1,3-Benzothiazol-2-yl)benzenethiolate;quinolin-8-ol;ZINC
CID 57735047
5-[2-(1-Benzothiophen-3-yl)ethyl]quinolin-8-ol
CID 58171225
Bis[(2-methylquinolin-8-yl)oxy]-[(2-phenyl-1-benzothiophen-3-yl)oxy]gallane
CID 58825883
Iridium;2-phenyl-1,3-benzothiazole;quinolin-8-ol
CID 59343979
2,2-Diphenyl-3-oxa-2lambda4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
CID 59471082
CID 66993449
CID 66993449

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1-benzothiophen-2-yl)-3-oxa-2λ4-thia-1-azoniatricyclo[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-2λ4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 59471083) is 2,2-bis(1-benzothiophen-2-yl)-3-oxa-2λ4-thia-1-azoniatricyclo[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-2λ4-thia-1-azoniatricyclo[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-2λ4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is c1ccc2sc(S3(c4cc5ccccc5s4)Oc4cccc5ccc[n+]3c45)cc2c1.
What is the InChIKey of 2,2-bis(1-benzothiophen-2-yl)-3-oxa-2λ4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is XCVHDPKOILDCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16NOS3/c1-3-12-21-18(7-1)15-23(28-21)30(24-16-19-8-2-4-13-22(19)29-24)26-14-6-10-17-9-5-11-20(27-30)25(17)26/h1-16H/q+1.
What are the key properties of 2,2-bis(1-benzothiophen-2-yl)-3-oxa-2λ4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
2,2-bis(1-benzothiophen-2-yl)-3-oxa-2λ4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene has a molecular weight of 442.61 g/mol, XLogP of 7.55, 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-2λ4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is sourced from PubChem (CID 59471083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).