2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C40H33BO2S — CID 171439364

IUPAC2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3cccc4sc5ccccc5c34)c(-c3ccc(-c4cccc5ccccc45)cc3)c2)OC1(C)C
InChIInChI=1S/C40H33BO2S/c1-39(2)40(3,4)43-41(42-39)29-23-24-32(33-16-10-18-37-38(33)34-14-7-8-17-36(34)44-37)35(25-29)28-21-19-27(20-22-28)31-15-9-12-26-11-5-6-13-30(26)31/h5-25H,1-4H3
InChIKeyDKCLZWIHIBWYGP-UHFFFAOYSA-N
MW588.58 g/mol
LogP10.51
Rot. Bonds4

About 2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171439364) has the molecular formula C40H33BO2S and a molecular weight of 588.58 g/mol. Its IUPAC name is 2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171439364
Molecular FormulaC40H33BO2S
Molecular Weight588.58 g/mol
Exact Mass588.23
IUPAC Name2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3cccc4sc5ccccc5c34)c(-c3ccc(-c4cccc5ccccc45)cc3)c2)OC1(C)C
InChIInChI=1S/C40H33BO2S/c1-39(2)40(3,4)43-41(42-39)29-23-24-32(33-16-10-18-37-38(33)34-14-7-8-17-36(34)44-37)35(25-29)28-21-19-27(20-22-28)31-15-9-12-26-11-5-6-13-30(26)31/h5-25H,1-4H3
InChIKeyDKCLZWIHIBWYGP-UHFFFAOYSA-N
XLogP10.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.58
LogP ≤ 510.51
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-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-1,3,2-dioxaborolane
CID 174362986
N-(4-naphthalen-1-ylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine
CID 150505924
4,4,5,5-tetramethyl-2-[6-(4-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(5-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(6-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
CID 165019998
2-(4-anthracen-1-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175317560
4,4,5,5-tetramethyl-2-(8-naphthalen-1-ylnaphthalen-2-yl)-1,3,2-dioxaborolane
CID 176598706
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
4,4,5,5-tetramethyl-2-[6-(4-phenylnaphthalen-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(5-phenylnaphthalen-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
CID 165021116
4,4,5,5-tetramethyl-2-(10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-6-yl)-1,3,2-dioxaborolane
CID 140867095
4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-3-yl)-1,3,2-dioxaborolane
CID 159507352
5-naphthalen-1-yl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 160511798
2-(10,10-dimethylindeno[1,2-b][1]benzothiol-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168815422
4,4,5,5-tetramethyl-2-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 174246089

Frequently Asked Questions

What is the IUPAC name of 2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171439364) is 2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(-c3cccc4sc5ccccc5c34)c(-c3ccc(-c4cccc5ccccc45)cc3)c2)OC1(C)C.
What is the InChIKey of 2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DKCLZWIHIBWYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33BO2S/c1-39(2)40(3,4)43-41(42-39)29-23-24-32(33-16-10-18-37-38(33)34-14-7-8-17-36(34)44-37)35(25-29)28-21-19-27(20-22-28)31-15-9-12-26-11-5-6-13-30(26)31/h5-25H,1-4H3.
What are the key properties of 2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 588.58 g/mol, XLogP of 10.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171439364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).