2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thiophen-2-ylcarbazole

C22H22BNO2S — CID 162691557

IUPAC2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thiophen-2-ylcarbazole
SMILESCC1(C)OB(c2ccc3c4ccccc4n(-c4cccs4)c3c2)OC1(C)C
InChIInChI=1S/C22H22BNO2S/c1-21(2)22(3,4)26-23(25-21)15-11-12-17-16-8-5-6-9-18(16)24(19(17)14-15)20-10-7-13-27-20/h5-14H,1-4H3
InChIKeyFVHGVDYAQSKTSV-UHFFFAOYSA-N
MW375.30 g/mol
LogP5.14
Rot. Bonds2

About 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thiophen-2-ylcarbazole

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thiophen-2-ylcarbazole (PubChem CID 162691557) has the molecular formula C22H22BNO2S and a molecular weight of 375.30 g/mol. Its IUPAC name is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thiophen-2-ylcarbazole.

Molecular Properties

Compound Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thiophen-2-ylcarbazole
PubChem CID162691557
Molecular FormulaC22H22BNO2S
Molecular Weight375.30 g/mol
Exact Mass375.15
IUPAC Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thiophen-2-ylcarbazole
SMILESCC1(C)OB(c2ccc3c4ccccc4n(-c4cccs4)c3c2)OC1(C)C
InChIInChI=1S/C22H22BNO2S/c1-21(2)22(3,4)26-23(25-21)15-11-12-17-16-8-5-6-9-18(16)24(19(17)14-15)20-10-7-13-27-20/h5-14H,1-4H3
InChIKeyFVHGVDYAQSKTSV-UHFFFAOYSA-N
XLogP5.14
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.30
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]carbazole
CID 170671268
N,N-diphenyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]aniline
CID 144830993
10-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene
CID 140808006
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
5,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;ethane
CID 176917203
9-(9,9-dimethylfluoren-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;molecular hydrogen
CID 144896856
7-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole
CID 140743556
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 123608284
5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 140865964
N-phenyl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]naphthalen-1-amine
CID 163991812
5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[2,3-b][1]benzofuran-6-yl]benzo[b]carbazole
CID 176755164
5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole
CID 146987468

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thiophen-2-ylcarbazole?
The IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thiophen-2-ylcarbazole (CID 162691557) is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thiophen-2-ylcarbazole.
What is the SMILES notation for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thiophen-2-ylcarbazole?
The canonical SMILES for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thiophen-2-ylcarbazole is CC1(C)OB(c2ccc3c4ccccc4n(-c4cccs4)c3c2)OC1(C)C.
What is the InChIKey of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thiophen-2-ylcarbazole?
The InChIKey is FVHGVDYAQSKTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BNO2S/c1-21(2)22(3,4)26-23(25-21)15-11-12-17-16-8-5-6-9-18(16)24(19(17)14-15)20-10-7-13-27-20/h5-14H,1-4H3.
What are the key properties of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thiophen-2-ylcarbazole?
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thiophen-2-ylcarbazole has a molecular weight of 375.30 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thiophen-2-ylcarbazole is sourced from PubChem (CID 162691557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).