2-[4,4-bis(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]thiophen-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C37H42B2O4S — CID 102177877

IUPAC2-[4,4-bis(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]thiophen-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc(C2(c3ccc(C)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3-c3sc(B4OC(C)(C)C(C)(C)O4)cc32)cc1
InChIInChI=1S/C37H42B2O4S/c1-23-11-15-25(16-12-23)37(26-17-13-24(2)14-18-26)29-20-19-27(38-40-33(3,4)34(5,6)41-38)21-28(29)32-30(37)22-31(44-32)39-42-35(7,8)36(9,10)43-39/h11-22H,1-10H3
InChIKeyCHYUKKQOVQOFND-UHFFFAOYSA-N
MW604.43 g/mol
LogP7.33
Rot. Bonds4

About 2-[4,4-bis(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]thiophen-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4,4-bis(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]thiophen-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 102177877) has the molecular formula C37H42B2O4S and a molecular weight of 604.43 g/mol. Its IUPAC name is 2-[4,4-bis(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]thiophen-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4,4-bis(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]thiophen-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID102177877
Molecular FormulaC37H42B2O4S
Molecular Weight604.43 g/mol
Exact Mass604.30
IUPAC Name2-[4,4-bis(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]thiophen-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCc1ccc(C2(c3ccc(C)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3-c3sc(B4OC(C)(C)C(C)(C)O4)cc32)cc1
InChIInChI=1S/C37H42B2O4S/c1-23-11-15-25(16-12-23)37(26-17-13-24(2)14-18-26)29-20-19-27(38-40-33(3,4)34(5,6)41-38)21-28(29)32-30(37)22-31(44-32)39-42-35(7,8)36(9,10)43-39/h11-22H,1-10H3
InChIKeyCHYUKKQOVQOFND-UHFFFAOYSA-N
XLogP7.33
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.43
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4,4-bis(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]thiophen-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-3-yl]-1,3,2-dioxaborolane
CID 153294242
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
2-(10,10-dimethylindeno[1,2-b][1]benzothiol-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168815422
2-[4-(9,9-diphenylfluoren-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164817103
2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164738613
2-[4-[3-[9-[3,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]fluoren-9-yl]-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 143873591
3-bromodibenzothiophene;2-[4-(9-dibenzothiophen-3-ylfluoren-9-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159479707
2-[3-(furan-2-yl)-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168525416
4-[9-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]pyridine
CID 142384799
2-(7,7-diphenylbenzo[g]fluoren-9-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123985149
3-[7-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]fluoren-7-yl]pyridine
CID 150758755
4,4,5,5-tetramethyl-2-spiro[benzo[c]chromene-6,9'-fluorene]-3'-yl-1,3,2-dioxaborolane
CID 142602960

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-bis(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]thiophen-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4,4-bis(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]thiophen-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 102177877) is 2-[4,4-bis(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]thiophen-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4,4-bis(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]thiophen-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4,4-bis(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]thiophen-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Cc1ccc(C2(c3ccc(C)cc3)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3-c3sc(B4OC(C)(C)C(C)(C)O4)cc32)cc1.
What is the InChIKey of 2-[4,4-bis(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]thiophen-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CHYUKKQOVQOFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42B2O4S/c1-23-11-15-25(16-12-23)37(26-17-13-24(2)14-18-26)29-20-19-27(38-40-33(3,4)34(5,6)41-38)21-28(29)32-30(37)22-31(44-32)39-42-35(7,8)36(9,10)43-39/h11-22H,1-10H3.
What are the key properties of 2-[4,4-bis(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]thiophen-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4,4-bis(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]thiophen-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 604.43 g/mol, XLogP of 7.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis(4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indeno[1,2-b]thiophen-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 102177877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).