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

C21H16NOS+ — CID 59471082

IUPAC2,2-diphenyl-3-oxa-2λ4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESc1ccc(S2(c3ccccc3)Oc3cccc4ccc[n+]2c34)cc1
InChIInChI=1S/C21H16NOS/c1-3-11-18(12-4-1)24(19-13-5-2-6-14-19)22-16-8-10-17-9-7-15-20(23-24)21(17)22/h1-16H/q+1
InChIKeyJUBLVVDUXHVUFJ-UHFFFAOYSA-N
MW330.43 g/mol
LogP5.12
Rot. Bonds2

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

2,2-diphenyl-3-oxa-2λ4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 59471082) has the molecular formula C21H16NOS+ and a molecular weight of 330.43 g/mol. Its IUPAC name is 2,2-diphenyl-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-diphenyl-3-oxa-2λ4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID59471082
Molecular FormulaC21H16NOS+
Molecular Weight330.43 g/mol
Exact Mass330.09
IUPAC Name2,2-diphenyl-3-oxa-2λ4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESc1ccc(S2(c3ccccc3)Oc3cccc4ccc[n+]2c34)cc1
InChIInChI=1S/C21H16NOS/c1-3-11-18(12-4-1)24(19-13-5-2-6-14-19)22-16-8-10-17-9-7-15-20(23-24)21(17)22/h1-16H/q+1
InChIKeyJUBLVVDUXHVUFJ-UHFFFAOYSA-N
XLogP5.12
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.43
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-diphenyl-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-diphenyl-3-oxa-2λ4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 59471082) is 2,2-diphenyl-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-diphenyl-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-diphenyl-3-oxa-2λ4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is c1ccc(S2(c3ccccc3)Oc3cccc4ccc[n+]2c34)cc1.
What is the InChIKey of 2,2-diphenyl-3-oxa-2λ4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is JUBLVVDUXHVUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16NOS/c1-3-11-18(12-4-1)24(19-13-5-2-6-14-19)22-16-8-10-17-9-7-15-20(23-24)21(17)22/h1-16H/q+1.
What are the key properties of 2,2-diphenyl-3-oxa-2λ4-thia-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
2,2-diphenyl-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 330.43 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenyl-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 59471082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).