3-[3-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-phenylphenothiazine

C42H34BNO2S2 — CID 163838520

IUPAC3-[3-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-phenylphenothiazine
SMILESCC1(C)OB(c2cc(-c3ccc4c(c3)Sc3ccccc3N4c3ccccc3)cc(-c3cccc4c3sc3ccccc34)c2)OC1(C)C
InChIInChI=1S/C42H34BNO2S2/c1-41(2)42(3,4)46-43(45-41)30-24-28(23-29(25-30)32-16-12-17-34-33-15-8-10-19-37(33)48-40(32)34)27-21-22-36-39(26-27)47-38-20-11-9-18-35(38)44(36)31-13-6-5-7-14-31/h5-26H,1-4H3
InChIKeyOJWUTMAEYIGJKJ-UHFFFAOYSA-N
MW659.69 g/mol
LogP11.62
Rot. Bonds4

About 3-[3-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-phenylphenothiazine

3-[3-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-phenylphenothiazine (PubChem CID 163838520) has the molecular formula C42H34BNO2S2 and a molecular weight of 659.69 g/mol. Its IUPAC name is 3-[3-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-phenylphenothiazine.

Molecular Properties

Compound Name3-[3-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-phenylphenothiazine
PubChem CID163838520
Molecular FormulaC42H34BNO2S2
Molecular Weight659.69 g/mol
Exact Mass659.21
IUPAC Name3-[3-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-phenylphenothiazine
SMILESCC1(C)OB(c2cc(-c3ccc4c(c3)Sc3ccccc3N4c3ccccc3)cc(-c3cccc4c3sc3ccccc34)c2)OC1(C)C
InChIInChI=1S/C42H34BNO2S2/c1-41(2)42(3,4)46-43(45-41)30-24-28(23-29(25-30)32-16-12-17-34-33-15-8-10-19-37(33)48-40(32)34)27-21-22-36-39(26-27)47-38-20-11-9-18-35(38)44(36)31-13-6-5-7-14-31/h5-26H,1-4H3
InChIKeyOJWUTMAEYIGJKJ-UHFFFAOYSA-N
XLogP11.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.69
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

10-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenothiazine
CID 149398395
2-(3-dibenzothiophen-3-yl-5-phenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142567972
4,4,5,5-tetramethyl-2-(6-phenyldibenzothiophen-3-yl)-1,3,2-dioxaborolane
CID 159507352
2-dibenzothiophen-2-yl-10-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-acridine
CID 144592139
10,10'-bis(4-dibenzothiophen-4-ylphenyl)-2,2'-diphenyl-9,9'-spirobi[acridine]
CID 118465119
10-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-3,7-dimethylphenothiazine;10-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-3,7-diphenylphenothiazine;10-(4-dibenzothiophen-4-ylnaphthalen-1-yl)phenothiazine;10-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-3-naphthalen-1-yl-7-phenylphenothiazine
CID 159335106
2-chloro-4-(2-phenylphenyl)-6-[2-[6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 174024344
2-dibenzothiophen-4-yl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 149165820
10'-(4-dibenzothiophen-4-ylphenyl)-2-methyl-10-(4-phenylphenyl)-9,9'-spirobi[acridine]
CID 176670463
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
2,4-diphenyl-6-[3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 158014089
9-phenyl-3-[6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-yl]carbazole
CID 156678260

Frequently Asked Questions

What is the IUPAC name of 3-[3-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-phenylphenothiazine?
The IUPAC name of 3-[3-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-phenylphenothiazine (CID 163838520) is 3-[3-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-phenylphenothiazine.
What is the SMILES notation for 3-[3-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-phenylphenothiazine?
The canonical SMILES for 3-[3-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-phenylphenothiazine is CC1(C)OB(c2cc(-c3ccc4c(c3)Sc3ccccc3N4c3ccccc3)cc(-c3cccc4c3sc3ccccc34)c2)OC1(C)C.
What is the InChIKey of 3-[3-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-phenylphenothiazine?
The InChIKey is OJWUTMAEYIGJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34BNO2S2/c1-41(2)42(3,4)46-43(45-41)30-24-28(23-29(25-30)32-16-12-17-34-33-15-8-10-19-37(33)48-40(32)34)27-21-22-36-39(26-27)47-38-20-11-9-18-35(38)44(36)31-13-6-5-7-14-31/h5-26H,1-4H3.
What are the key properties of 3-[3-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-phenylphenothiazine?
3-[3-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-phenylphenothiazine has a molecular weight of 659.69 g/mol, XLogP of 11.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-dibenzothiophen-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-phenylphenothiazine is sourced from PubChem (CID 163838520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).