2-(3'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C43H33BO2S — CID 156675394

IUPAC2-(3'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3c(cc2-c2ccc4sc5ccccc5c4c2)-c2ccccc2C32c3ccccc3-c3ccccc32)OC1(C)C
InChIInChI=1S/C43H33BO2S/c1-41(2)42(3,4)46-44(45-41)38-25-37-32(24-31(38)26-21-22-40-33(23-26)30-16-8-12-20-39(30)47-40)29-15-7-11-19-36(29)43(37)34-17-9-5-13-27(34)28-14-6-10-18-35(28)43/h5-25H,1-4H3
InChIKeyIGVRBCXPTUYIQF-UHFFFAOYSA-N
MW624.61 g/mol
LogP10.36
Rot. Bonds2

About 2-(3'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 156675394) has the molecular formula C43H33BO2S and a molecular weight of 624.61 g/mol. Its IUPAC name is 2-(3'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID156675394
Molecular FormulaC43H33BO2S
Molecular Weight624.61 g/mol
Exact Mass624.23
IUPAC Name2-(3'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc3c(cc2-c2ccc4sc5ccccc5c4c2)-c2ccccc2C32c3ccccc3-c3ccccc32)OC1(C)C
InChIInChI=1S/C43H33BO2S/c1-41(2)42(3,4)46-44(45-41)38-25-37-32(24-31(38)26-21-22-40-33(23-26)30-16-8-12-20-39(30)47-40)29-15-7-11-19-36(29)43(37)34-17-9-5-13-27(34)28-14-6-10-18-35(28)43/h5-25H,1-4H3
InChIKeyIGVRBCXPTUYIQF-UHFFFAOYSA-N
XLogP10.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.61
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene
CID 122426757
4,4,5,5-tetramethyl-2-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,2-dioxaborolane
CID 147965610
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 139404238
4-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene]-5'-yldibenzothiophene
CID 122413296
2-[4-(6,6-dimethylbenzo[c]chromen-3-yl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168802712
2-(2-dibenzothiophen-2-ylnaphtho[2,3-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164999247
N-(2-dibenzothiophen-2-ylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 118298589
4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 102194736
4,4,5,5-tetramethyl-2-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl-1,3,2-dioxaborolane
CID 140873240
2-[2-(9,9-diphenylfluoren-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140769877
3-bromodibenzothiophene;2-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159479707
9-(7'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)carbazole
CID 171736760

Frequently Asked Questions

What is the IUPAC name of 2-(3'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 156675394) is 2-(3'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc3c(cc2-c2ccc4sc5ccccc5c4c2)-c2ccccc2C32c3ccccc3-c3ccccc32)OC1(C)C.
What is the InChIKey of 2-(3'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is IGVRBCXPTUYIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33BO2S/c1-41(2)42(3,4)46-44(45-41)38-25-37-32(24-31(38)26-21-22-40-33(23-26)30-16-8-12-20-39(30)47-40)29-15-7-11-19-36(29)43(37)34-17-9-5-13-27(34)28-14-6-10-18-35(28)43/h5-25H,1-4H3.
What are the key properties of 2-(3'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 624.61 g/mol, XLogP of 10.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3'-dibenzothiophen-2-yl-9,9'-spirobi[fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 156675394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).