boric acid;9-phenyl-12H-[1]benzothiolo[3,2-a]carbazole

C24H18BNO3S — CID 159474235

IUPACboric acid;9-phenyl-12H-[1]benzothiolo[3,2-a]carbazole
SMILESOB(O)O.c1ccc(-c2ccc3[nH]c4c(ccc5sc6ccccc6c54)c3c2)cc1
InChIInChI=1S/C24H15NS.BH3O3/c1-2-6-15(7-3-1)16-10-12-20-19(14-16)17-11-13-22-23(24(17)25-20)18-8-4-5-9-21(18)26-22;2-1(3)4/h1-14,25H;2-4H
InChIKeyLWEHWDFWJXWQPW-UHFFFAOYSA-N
MW411.29 g/mol
LogP5.30
Rot. Bonds1

About boric acid;9-phenyl-12H-[1]benzothiolo[3,2-a]carbazole

boric acid;9-phenyl-12H-[1]benzothiolo[3,2-a]carbazole (PubChem CID 159474235) has the molecular formula C24H18BNO3S and a molecular weight of 411.29 g/mol. Its IUPAC name is boric acid;9-phenyl-12H-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Nameboric acid;9-phenyl-12H-[1]benzothiolo[3,2-a]carbazole
PubChem CID159474235
Molecular FormulaC24H18BNO3S
Molecular Weight411.29 g/mol
Exact Mass411.11
IUPAC Nameboric acid;9-phenyl-12H-[1]benzothiolo[3,2-a]carbazole
SMILESOB(O)O.c1ccc(-c2ccc3[nH]c4c(ccc5sc6ccccc6c54)c3c2)cc1
InChIInChI=1S/C24H15NS.BH3O3/c1-2-6-15(7-3-1)16-10-12-20-19(14-16)17-11-13-22-23(24(17)25-20)18-8-4-5-9-21(18)26-22;2-1(3)4/h1-14,25H;2-4H
InChIKeyLWEHWDFWJXWQPW-UHFFFAOYSA-N
XLogP5.30
TPSA76.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.29
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 134182644
1-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-9H-carbazole
CID 142570567
2-phenyl-5H-[1]benzothiolo[3,2-c]carbazole
CID 71234830
7,20-diphenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene;6-phenyl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 161144591
(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid
CID 142752823
2-phenyl-8-[7-(8-phenyldibenzothiophen-2-yl)triphenylen-2-yl]dibenzothiophene
CID 144568506
18-[4-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19,22-undecaene
CID 130186238
6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426398
1-(4-dibenzothiophen-2-ylphenyl)-9H-carbazole
CID 142569531
1-(4-triphenylen-2-ylphenyl)dibenzothiophene
CID 118231149
6-[3-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426392
2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1,3,5-triazine
CID 152878065

Frequently Asked Questions

What is the IUPAC name of boric acid;9-phenyl-12H-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of boric acid;9-phenyl-12H-[1]benzothiolo[3,2-a]carbazole (CID 159474235) is boric acid;9-phenyl-12H-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for boric acid;9-phenyl-12H-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for boric acid;9-phenyl-12H-[1]benzothiolo[3,2-a]carbazole is OB(O)O.c1ccc(-c2ccc3[nH]c4c(ccc5sc6ccccc6c54)c3c2)cc1.
What is the InChIKey of boric acid;9-phenyl-12H-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is LWEHWDFWJXWQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15NS.BH3O3/c1-2-6-15(7-3-1)16-10-12-20-19(14-16)17-11-13-22-23(24(17)25-20)18-8-4-5-9-21(18)26-22;2-1(3)4/h1-14,25H;2-4H.
What are the key properties of boric acid;9-phenyl-12H-[1]benzothiolo[3,2-a]carbazole?
boric acid;9-phenyl-12H-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 411.29 g/mol, XLogP of 5.30, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;9-phenyl-12H-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 159474235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).