5-[2-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole

C45H38BNO2S — CID 145257234

IUPAC5-[2-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(B5OC(C)(C)C(C)(C)O5)ccc4-c4cccc5c4sc4ccccc45)c3cc21
InChIInChI=1S/C45H38BNO2S/c1-43(2)36-19-10-7-14-28(36)34-25-35-29-15-8-11-20-38(29)47(40(35)26-37(34)43)39-24-27(46-48-44(3,4)45(5,6)49-46)22-23-30(39)32-17-13-18-33-31-16-9-12-21-41(31)50-42(32)33/h7-26H,1-6H3
InChIKeySYTKABLLFBHCJD-UHFFFAOYSA-N
MW667.68 g/mol
LogP11.42
Rot. Bonds3

About 5-[2-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole

5-[2-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 145257234) has the molecular formula C45H38BNO2S and a molecular weight of 667.68 g/mol. Its IUPAC name is 5-[2-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

Compound Name5-[2-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
PubChem CID145257234
Molecular FormulaC45H38BNO2S
Molecular Weight667.68 g/mol
Exact Mass667.27
IUPAC Name5-[2-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(B5OC(C)(C)C(C)(C)O5)ccc4-c4cccc5c4sc4ccccc45)c3cc21
InChIInChI=1S/C45H38BNO2S/c1-43(2)36-19-10-7-14-28(36)34-25-35-29-15-8-11-20-38(29)47(40(35)26-37(34)43)39-24-27(46-48-44(3,4)45(5,6)49-46)22-23-30(39)32-17-13-18-33-31-16-9-12-21-41(31)50-42(32)33/h7-26H,1-6H3
InChIKeySYTKABLLFBHCJD-UHFFFAOYSA-N
XLogP11.42
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.68
LogP ≤ 511.42
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

[4-dibenzothiophen-4-yl-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]-methyl-(2,3,3-trimethylbutan-2-yloxy)borane
CID 145257254
4-[9,9-bis(trideuteriomethyl)fluoren-2-yl]dibenzothiophene;4-bromodibenzothiophene;4,4,5,5-tetramethyl-2-[9-methyl-9-(trideuteriomethyl)fluoren-2-yl]-1,3,2-dioxaborolane
CID 159043844
5-(6-dibenzothiophen-1-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 146533076
2-(3-dibenzothiophen-4-ylphenyl)-7,7-dimethyl-5-phenylindeno[2,1-b]carbazole
CID 118013996
9-(9,9-dimethylfluoren-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;molecular hydrogen
CID 144896856
5-[6-(2-carbazol-9-ylcarbazol-9-yl)dibenzothiophen-4-yl]-7,7-dimethylindeno[2,1-b]carbazole
CID 118335098
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 146602380
5-(3-carbazol-9-yl-4-phenylphenyl)-7,7-dimethylindeno[2,1-b]carbazole
CID 126592248
4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-3-yl)-1,3,2-dioxaborolane
CID 159507352
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
4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758491
5-(9,9-dimethylfluoren-1-yl)-[1]benzothiolo[3,2-c]carbazole
CID 118503087

Frequently Asked Questions

What is the IUPAC name of 5-[2-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The IUPAC name of 5-[2-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole (CID 145257234) is 5-[2-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole.
What is the SMILES notation for 5-[2-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The canonical SMILES for 5-[2-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(B5OC(C)(C)C(C)(C)O5)ccc4-c4cccc5c4sc4ccccc45)c3cc21.
What is the InChIKey of 5-[2-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
The InChIKey is SYTKABLLFBHCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38BNO2S/c1-43(2)36-19-10-7-14-28(36)34-25-35-29-15-8-11-20-38(29)47(40(35)26-37(34)43)39-24-27(46-48-44(3,4)45(5,6)49-46)22-23-30(39)32-17-13-18-33-31-16-9-12-21-41(31)50-42(32)33/h7-26H,1-6H3.
What are the key properties of 5-[2-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole?
5-[2-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 667.68 g/mol, XLogP of 11.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 145257234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).