6-triphenylen-2-ylbenzo[c][1,2]benzothiazine 5,5-dioxide

C30H19NO2S — CID 162699118

IUPAC6-triphenylen-2-ylbenzo[c][1,2]benzothiazine 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2ccccc2N1c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C30H19NO2S/c32-34(33)30-16-8-6-14-27(30)26-13-5-7-15-29(26)31(34)20-17-18-25-23-11-2-1-9-21(23)22-10-3-4-12-24(22)28(25)19-20/h1-19H
InChIKeyVXBFUGTVVLCWFQ-UHFFFAOYSA-N
MW457.55 g/mol
LogP7.65
Rot. Bonds1

About 6-triphenylen-2-ylbenzo[c][1,2]benzothiazine 5,5-dioxide

6-triphenylen-2-ylbenzo[c][1,2]benzothiazine 5,5-dioxide (PubChem CID 162699118) has the molecular formula C30H19NO2S and a molecular weight of 457.55 g/mol. Its IUPAC name is 6-triphenylen-2-ylbenzo[c][1,2]benzothiazine 5,5-dioxide.

Molecular Properties

Compound Name6-triphenylen-2-ylbenzo[c][1,2]benzothiazine 5,5-dioxide
PubChem CID162699118
Molecular FormulaC30H19NO2S
Molecular Weight457.55 g/mol
Exact Mass457.11
IUPAC Name6-triphenylen-2-ylbenzo[c][1,2]benzothiazine 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2ccccc2N1c1ccc2c3ccccc3c3ccccc3c2c1
InChIInChI=1S/C30H19NO2S/c32-34(33)30-16-8-6-14-27(30)26-13-5-7-15-29(26)31(34)20-17-18-25-23-11-2-1-9-21(23)22-10-3-4-12-24(22)28(25)19-20/h1-19H
InChIKeyVXBFUGTVVLCWFQ-UHFFFAOYSA-N
XLogP7.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-[7-[3-[15-oxo-15-phenyl-14-(4-phenylphenyl)-14-aza-15λ5-phosphatetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8(13),9,11,16,18-nonaen-10-yl]phenyl]triphenylen-2-yl]benzo[c][1,2]benzothiazine 5,5-dioxide
CID 166947012
10-triphenylen-2-ylphenothiazine 5,5-dioxide
CID 141391084
1-phenyl-1λ4-thia-14-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
CID 130347157
3-carbazol-9-yldibenzothiophene 5,5-dioxide
CID 135131341
2-(2-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 971231
6-benzylbenzo[c][1,2]benzothiazine 5,5-dioxide
CID 86120283
2-(3,5-dichloro-4-hydroxyphenyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 22095886
10-(11-phenotellurazin-10-yltriphenylen-2-yl)phenotellurazine
CID 144799086
14-triphenylen-2-yl-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
CID 142397326
2-(10-phenyl-9,9'-spirobi[acridine]-10'-yl)dibenzothiophene 5,5-dioxide
CID 139574739
19λ6-thia-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaene 19,19-dioxide
CID 71277223
9-[6,10-di(carbazol-9-yl)triphenylen-2-yl]carbazole
CID 122548627

Frequently Asked Questions

What is the IUPAC name of 6-triphenylen-2-ylbenzo[c][1,2]benzothiazine 5,5-dioxide?
The IUPAC name of 6-triphenylen-2-ylbenzo[c][1,2]benzothiazine 5,5-dioxide (CID 162699118) is 6-triphenylen-2-ylbenzo[c][1,2]benzothiazine 5,5-dioxide.
What is the SMILES notation for 6-triphenylen-2-ylbenzo[c][1,2]benzothiazine 5,5-dioxide?
The canonical SMILES for 6-triphenylen-2-ylbenzo[c][1,2]benzothiazine 5,5-dioxide is O=S1(=O)c2ccccc2-c2ccccc2N1c1ccc2c3ccccc3c3ccccc3c2c1.
What is the InChIKey of 6-triphenylen-2-ylbenzo[c][1,2]benzothiazine 5,5-dioxide?
The InChIKey is VXBFUGTVVLCWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19NO2S/c32-34(33)30-16-8-6-14-27(30)26-13-5-7-15-29(26)31(34)20-17-18-25-23-11-2-1-9-21(23)22-10-3-4-12-24(22)28(25)19-20/h1-19H.
What are the key properties of 6-triphenylen-2-ylbenzo[c][1,2]benzothiazine 5,5-dioxide?
6-triphenylen-2-ylbenzo[c][1,2]benzothiazine 5,5-dioxide has a molecular weight of 457.55 g/mol, XLogP of 7.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-triphenylen-2-ylbenzo[c][1,2]benzothiazine 5,5-dioxide is sourced from PubChem (CID 162699118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).