5-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine

C30H20BNS — CID 147438274

IUPAC5-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine
SMILESc1ccc(B2c3ccccc3-c3ccccc3N2c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C30H20BNS/c1-2-10-21(11-3-1)31-27-15-7-4-12-23(27)24-13-5-8-16-28(24)32(31)22-18-19-30-26(20-22)25-14-6-9-17-29(25)33-30/h1-20H
InChIKeyDVSAZBSNBOHAST-UHFFFAOYSA-N
MW437.38 g/mol
LogP6.98
Rot. Bonds2

About 5-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine

5-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine (PubChem CID 147438274) has the molecular formula C30H20BNS and a molecular weight of 437.38 g/mol. Its IUPAC name is 5-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine.

Molecular Properties

Compound Name5-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine
PubChem CID147438274
Molecular FormulaC30H20BNS
Molecular Weight437.38 g/mol
Exact Mass437.14
IUPAC Name5-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine
SMILESc1ccc(B2c3ccccc3-c3ccccc3N2c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C30H20BNS/c1-2-10-21(11-3-1)31-27-15-7-4-12-23(27)24-13-5-8-16-28(24)32(31)22-18-19-30-26(20-22)25-14-6-9-17-29(25)33-30/h1-20H
InChIKeyDVSAZBSNBOHAST-UHFFFAOYSA-N
XLogP6.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.38
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-dibenzothiophen-2-yl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene
CID 140834769
5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
CID 168848251
5,23-di(dibenzothiophen-2-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
CID 140834907
9-carbazol-9-yl-5,6-diphenylbenzo[c][1,2]benzazaborinine;5-(4-carbazol-9-ylphenyl)-6-phenylbenzo[c][1,2]benzazaborinine;6-(4-carbazol-9-ylphenyl)-5-phenylbenzo[c][1,2]benzazaborinine
CID 157254105
5-[3-[3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazol-9-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
CID 168848142
5-(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-6-phenylbenzo[c][1,2]benzazaborinine
CID 140842920
39-phenyl-29-thia-15,39-diaza-2-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.025,40.026,38.028,36.030,35]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25(40),26(38),27,30,32,34,36-octadecaene
CID 140835072
5-phenyl-6-(3-phenylphenyl)benzo[c][1,2]benzazaborinine
CID 140842894
6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine
CID 168848168
5,6-diphenylnaphtho[2,3-c][1,2]benzazaborinine
CID 140842799
28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene
CID 140834998
5,6-diphenyl-7-triphenylen-2-ylbenzo[c][1,2]benzazaborinine
CID 140842838

Frequently Asked Questions

What is the IUPAC name of 5-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine?
The IUPAC name of 5-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine (CID 147438274) is 5-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine.
What is the SMILES notation for 5-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine?
The canonical SMILES for 5-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine is c1ccc(B2c3ccccc3-c3ccccc3N2c2ccc3sc4ccccc4c3c2)cc1.
What is the InChIKey of 5-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine?
The InChIKey is DVSAZBSNBOHAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20BNS/c1-2-10-21(11-3-1)31-27-15-7-4-12-23(27)24-13-5-8-16-28(24)32(31)22-18-19-30-26(20-22)25-14-6-9-17-29(25)33-30/h1-20H.
What are the key properties of 5-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine?
5-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine has a molecular weight of 437.38 g/mol, XLogP of 6.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine is sourced from PubChem (CID 147438274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).