5-[4-(benzenesulfonyl)phenyl]-10-phenylbenzo[b][1,4]benzazaborinine;2-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]thianthrene 5,5,10,10-tetraoxide

C66H46B2N2O6S3 — CID 158891677

IUPAC5-[4-(benzenesulfonyl)phenyl]-10-phenylbenzo[b][1,4]benzazaborinine;2-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]thianthrene 5,5,10,10-tetraoxide
SMILESO=S(=O)(c1ccccc1)c1ccc(N2c3ccccc3B(c3ccccc3)c3ccccc32)cc1.O=S1(=O)c2ccccc2S(=O)(=O)c2cc(-c3ccc(N4c5ccccc5B(c5ccccc5)c5ccccc54)cc3)ccc21
InChIInChI=1S/C36H24BNO4S2.C30H22BNO2S/c39-43(40)33-16-8-9-17-34(33)44(41,42)36-24-26(20-23-35(36)43)25-18-21-28(22-19-25)38-31-14-6-4-12-29(31)37(27-10-2-1-3-11-27)30-13-5-7-15-32(30)38;33-35(34,25-13-5-2-6-14-25)26-21-19-24(20-22-26)32-29-17-9-7-15-27(29)31(23-11-3-1-4-12-23)28-16-8-10-18-30(28)32/h1-24H;1-22H
InChIKeyJEHVPIWSVUFFHV-UHFFFAOYSA-N
MW1080.93 g/mol
LogP10.45
Rot. Bonds7

About 5-[4-(benzenesulfonyl)phenyl]-10-phenylbenzo[b][1,4]benzazaborinine;2-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]thianthrene 5,5,10,10-tetraoxide

5-[4-(benzenesulfonyl)phenyl]-10-phenylbenzo[b][1,4]benzazaborinine;2-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]thianthrene 5,5,10,10-tetraoxide (PubChem CID 158891677) has the molecular formula C66H46B2N2O6S3 and a molecular weight of 1080.93 g/mol. Its IUPAC name is 5-[4-(benzenesulfonyl)phenyl]-10-phenylbenzo[b][1,4]benzazaborinine;2-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]thianthrene 5,5,10,10-tetraoxide.

Molecular Properties

Compound Name5-[4-(benzenesulfonyl)phenyl]-10-phenylbenzo[b][1,4]benzazaborinine;2-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]thianthrene 5,5,10,10-tetraoxide
PubChem CID158891677
Molecular FormulaC66H46B2N2O6S3
Molecular Weight1080.93 g/mol
Exact Mass1080.27
IUPAC Name5-[4-(benzenesulfonyl)phenyl]-10-phenylbenzo[b][1,4]benzazaborinine;2-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]thianthrene 5,5,10,10-tetraoxide
SMILESO=S(=O)(c1ccccc1)c1ccc(N2c3ccccc3B(c3ccccc3)c3ccccc32)cc1.O=S1(=O)c2ccccc2S(=O)(=O)c2cc(-c3ccc(N4c5ccccc5B(c5ccccc5)c5ccccc54)cc3)ccc21
InChIInChI=1S/C36H24BNO4S2.C30H22BNO2S/c39-43(40)33-16-8-9-17-34(33)44(41,42)36-24-26(20-23-35(36)43)25-18-21-28(22-19-25)38-31-14-6-4-12-29(31)37(27-10-2-1-3-11-27)30-13-5-7-15-32(30)38;33-35(34,25-13-5-2-6-14-25)26-21-19-24(20-22-26)32-29-17-9-7-15-27(29)31(23-11-3-1-4-12-23)28-16-8-10-18-30(28)32/h1-24H;1-22H
InChIKeyJEHVPIWSVUFFHV-UHFFFAOYSA-N
XLogP10.45
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.93
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-(benzenesulfonyl)phenyl]-10-phenylbenzo[b][1,4]benzazaborinine;2-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]thianthrene 5,5,10,10-tetraoxide with MolForge

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Related Compounds

11-[4-(benzenesulfonyl)phenyl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 165038946
10-phenyl-5-[4-[phenyl-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]phosphoryl]phenyl]benzo[b][1,4]benzazaborinine
CID 158414662
22-phenyl-9λ6-thia-22-aza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene 9,9-dioxide
CID 166568297
4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 169068729
2,2',8,8'-tetrakis(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide
CID 155771901
2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-oxadiazole
CID 162263168
2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-thiadiazole
CID 161156764
2-[4-(benzenesulfonyl)phenyl]-7-(9,9-dimethylacridin-10-yl)-9,9-dimethyl-10-phenylacridine
CID 134579034
8-phenyl-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 171740535
2-phenoxazin-10-ylthianthrene 5,5,10,10-tetraoxide
CID 144851825
10-[4-[3-(4-phenoxazin-10-ylphenyl)sulfonylphenyl]sulfonylphenyl]phenoxazine
CID 122659967
8,14-diphenyl-11-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 123824531

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzenesulfonyl)phenyl]-10-phenylbenzo[b][1,4]benzazaborinine;2-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]thianthrene 5,5,10,10-tetraoxide?
The IUPAC name of 5-[4-(benzenesulfonyl)phenyl]-10-phenylbenzo[b][1,4]benzazaborinine;2-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]thianthrene 5,5,10,10-tetraoxide (CID 158891677) is 5-[4-(benzenesulfonyl)phenyl]-10-phenylbenzo[b][1,4]benzazaborinine;2-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]thianthrene 5,5,10,10-tetraoxide.
What is the SMILES notation for 5-[4-(benzenesulfonyl)phenyl]-10-phenylbenzo[b][1,4]benzazaborinine;2-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]thianthrene 5,5,10,10-tetraoxide?
The canonical SMILES for 5-[4-(benzenesulfonyl)phenyl]-10-phenylbenzo[b][1,4]benzazaborinine;2-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]thianthrene 5,5,10,10-tetraoxide is O=S(=O)(c1ccccc1)c1ccc(N2c3ccccc3B(c3ccccc3)c3ccccc32)cc1.O=S1(=O)c2ccccc2S(=O)(=O)c2cc(-c3ccc(N4c5ccccc5B(c5ccccc5)c5ccccc54)cc3)ccc21.
What is the InChIKey of 5-[4-(benzenesulfonyl)phenyl]-10-phenylbenzo[b][1,4]benzazaborinine;2-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]thianthrene 5,5,10,10-tetraoxide?
The InChIKey is JEHVPIWSVUFFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24BNO4S2.C30H22BNO2S/c39-43(40)33-16-8-9-17-34(33)44(41,42)36-24-26(20-23-35(36)43)25-18-21-28(22-19-25)38-31-14-6-4-12-29(31)37(27-10-2-1-3-11-27)30-13-5-7-15-32(30)38;33-35(34,25-13-5-2-6-14-25)26-21-19-24(20-22-26)32-29-17-9-7-15-27(29)31(23-11-3-1-4-12-23)28-16-8-10-18-30(28)32/h1-24H;1-22H.
What are the key properties of 5-[4-(benzenesulfonyl)phenyl]-10-phenylbenzo[b][1,4]benzazaborinine;2-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]thianthrene 5,5,10,10-tetraoxide?
5-[4-(benzenesulfonyl)phenyl]-10-phenylbenzo[b][1,4]benzazaborinine;2-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]thianthrene 5,5,10,10-tetraoxide has a molecular weight of 1080.93 g/mol, XLogP of 10.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzenesulfonyl)phenyl]-10-phenylbenzo[b][1,4]benzazaborinine;2-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]thianthrene 5,5,10,10-tetraoxide is sourced from PubChem (CID 158891677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).