benzene;[8-(9-methylcarbazol-3-yl)dibenzothiophen-1-yl]boronic acid

C31H24BNO2S — CID 163273098

IUPACbenzene;[8-(9-methylcarbazol-3-yl)dibenzothiophen-1-yl]boronic acid
SMILESCn1c2ccccc2c2cc(-c3ccc4sc5cccc(B(O)O)c5c4c3)ccc21.c1ccccc1
InChIInChI=1S/C25H18BNO2S.C6H6/c1-27-21-7-3-2-5-17(21)18-13-15(9-11-22(18)27)16-10-12-23-19(14-16)25-20(26(28)29)6-4-8-24(25)30-23;1-2-4-6-5-3-1/h2-14,28-29H,1H3;1-6H
InChIKeyPMGBVQLYCJUMFB-UHFFFAOYSA-N
MW485.42 g/mol
LogP6.73
Rot. Bonds2

About benzene;[8-(9-methylcarbazol-3-yl)dibenzothiophen-1-yl]boronic acid

benzene;[8-(9-methylcarbazol-3-yl)dibenzothiophen-1-yl]boronic acid (PubChem CID 163273098) has the molecular formula C31H24BNO2S and a molecular weight of 485.42 g/mol. Its IUPAC name is benzene;[8-(9-methylcarbazol-3-yl)dibenzothiophen-1-yl]boronic acid.

Molecular Properties

Compound Namebenzene;[8-(9-methylcarbazol-3-yl)dibenzothiophen-1-yl]boronic acid
PubChem CID163273098
Molecular FormulaC31H24BNO2S
Molecular Weight485.42 g/mol
Exact Mass485.16
IUPAC Namebenzene;[8-(9-methylcarbazol-3-yl)dibenzothiophen-1-yl]boronic acid
SMILESCn1c2ccccc2c2cc(-c3ccc4sc5cccc(B(O)O)c5c4c3)ccc21.c1ccccc1
InChIInChI=1S/C25H18BNO2S.C6H6/c1-27-21-7-3-2-5-17(21)18-13-15(9-11-22(18)27)16-10-12-23-19(14-16)25-20(26(28)29)6-4-8-24(25)30-23;1-2-4-6-5-3-1/h2-14,28-29H,1H3;1-6H
InChIKeyPMGBVQLYCJUMFB-UHFFFAOYSA-N
XLogP6.73
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.42
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid
CID 170529242
9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole
CID 90294485
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(9-methylcarbazol-3-yl)carbazole
CID 71232770
3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-(8-phenyldibenzothiophen-1-yl)carbazole
CID 165095044
9-methyl-3-(9-methylcarbazol-3-yl)-6-(4-phenylphenyl)carbazole
CID 134359342
ethane;9-methyl-3-(9-methylcarbazol-3-yl)carbazole
CID 158738351
3-(18-carbazol-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(20),16,18-nonaen-5-yl)-6,9-diphenylcarbazole
CID 59147343
14-[4-[4-[3-(3-phenylphenyl)carbazol-9-yl]phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 167193582
3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118148116
14-methyl-17-(5-methyl-7-phenylindolo[2,3-b]carbazol-3-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 170420827
9-(8-dibenzothiophen-1-yldibenzothiophen-1-yl)-3,6-diphenylcarbazole
CID 170278932
3-(9-phenylcarbazol-3-yl)-9-[9-(4-phenylphenyl)dibenzothiophen-2-yl]carbazole
CID 177077251

Frequently Asked Questions

What is the IUPAC name of benzene;[8-(9-methylcarbazol-3-yl)dibenzothiophen-1-yl]boronic acid?
The IUPAC name of benzene;[8-(9-methylcarbazol-3-yl)dibenzothiophen-1-yl]boronic acid (CID 163273098) is benzene;[8-(9-methylcarbazol-3-yl)dibenzothiophen-1-yl]boronic acid.
What is the SMILES notation for benzene;[8-(9-methylcarbazol-3-yl)dibenzothiophen-1-yl]boronic acid?
The canonical SMILES for benzene;[8-(9-methylcarbazol-3-yl)dibenzothiophen-1-yl]boronic acid is Cn1c2ccccc2c2cc(-c3ccc4sc5cccc(B(O)O)c5c4c3)ccc21.c1ccccc1.
What is the InChIKey of benzene;[8-(9-methylcarbazol-3-yl)dibenzothiophen-1-yl]boronic acid?
The InChIKey is PMGBVQLYCJUMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BNO2S.C6H6/c1-27-21-7-3-2-5-17(21)18-13-15(9-11-22(18)27)16-10-12-23-19(14-16)25-20(26(28)29)6-4-8-24(25)30-23;1-2-4-6-5-3-1/h2-14,28-29H,1H3;1-6H.
What are the key properties of benzene;[8-(9-methylcarbazol-3-yl)dibenzothiophen-1-yl]boronic acid?
benzene;[8-(9-methylcarbazol-3-yl)dibenzothiophen-1-yl]boronic acid has a molecular weight of 485.42 g/mol, XLogP of 6.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;[8-(9-methylcarbazol-3-yl)dibenzothiophen-1-yl]boronic acid is sourced from PubChem (CID 163273098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).