4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane

C22H21BO2S — CID 140783596

IUPAC4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3c2sc2ccc4ccccc4c23)OC1(C)C
InChIInChI=1S/C22H21BO2S/c1-21(2)22(3,4)25-23(24-21)17-11-7-10-16-19-15-9-6-5-8-14(15)12-13-18(19)26-20(16)17/h5-13H,1-4H3
InChIKeyOWUTUAGCLSWOFC-UHFFFAOYSA-N
MW360.29 g/mol
LogP5.51
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane (PubChem CID 140783596) has the molecular formula C22H21BO2S and a molecular weight of 360.29 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane
PubChem CID140783596
Molecular FormulaC22H21BO2S
Molecular Weight360.29 g/mol
Exact Mass360.14
IUPAC Name4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cccc3c2sc2ccc4ccccc4c23)OC1(C)C
InChIInChI=1S/C22H21BO2S/c1-21(2)22(3,4)25-23(24-21)17-11-7-10-16-19-15-9-6-5-8-14(15)12-13-18(19)26-20(16)17/h5-13H,1-4H3
InChIKeyOWUTUAGCLSWOFC-UHFFFAOYSA-N
XLogP5.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.29
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
5-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
CID 176647315
2,4-diphenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine
CID 153231491
4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane
CID 142491182
2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[1,2-b][1]benzothiol-5-yl]benzo[e][1,3]benzoxazole
CID 175634762
2-phenyl-4-(3-phenylphenyl)-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine
CID 160994394
naphtho[2,1-b][1]benzothiole-8,9-diamine
CID 138493784
2-(1-chlorodibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142519018
4,4,5,5-tetramethyl-2-(5-naphthalen-2-ylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 176598740
4,4,5,5-tetramethyl-2-(23-thiahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-13-yl)-1,3,2-dioxaborolane
CID 162733174
4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane
CID 171780177
4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-2-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-3-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-4-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[2,3-b][1]benzothiol-6-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-naphtho[6,7-b][1]benzothiol-10-yl-1,3,2-dioxaborolane
CID 163856915

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane (CID 140783596) is 4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane is CC1(C)OB(c2cccc3c2sc2ccc4ccccc4c23)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane?
The InChIKey is OWUTUAGCLSWOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO2S/c1-21(2)22(3,4)25-23(24-21)17-11-7-10-16-19-15-9-6-5-8-14(15)12-13-18(19)26-20(16)17/h5-13H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane has a molecular weight of 360.29 g/mol, XLogP of 5.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 140783596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).