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

C30H28BNO2S — CID 170899947

IUPACN-phenyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine
SMILESCC1(C)OB(c2cccc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)c2)OC1(C)C
InChIInChI=1S/C30H28BNO2S/c1-29(2)30(3,4)34-31(33-29)21-11-10-14-23(19-21)32(22-12-6-5-7-13-22)24-17-18-28-26(20-24)25-15-8-9-16-27(25)35-28/h5-20H,1-4H3
InChIKeyCDIINSKVKZXCBR-UHFFFAOYSA-N
MW477.44 g/mol
LogP7.82
Rot. Bonds4

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

N-phenyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine (PubChem CID 170899947) has the molecular formula C30H28BNO2S and a molecular weight of 477.44 g/mol. Its IUPAC name is N-phenyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-phenyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine
PubChem CID170899947
Molecular FormulaC30H28BNO2S
Molecular Weight477.44 g/mol
Exact Mass477.19
IUPAC NameN-phenyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine
SMILESCC1(C)OB(c2cccc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)c2)OC1(C)C
InChIInChI=1S/C30H28BNO2S/c1-29(2)30(3,4)34-31(33-29)21-11-10-14-23(19-21)32(22-12-6-5-7-13-22)24-17-18-28-26(20-24)25-15-8-9-16-27(25)35-28/h5-20H,1-4H3
InChIKeyCDIINSKVKZXCBR-UHFFFAOYSA-N
XLogP7.82
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 57.82
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

1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-diphenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-diamine
CID 142710260
N-dibenzothiophen-2-yl-N-phenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzothiophen-2-amine
CID 153498024
N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine
CID 153498000
N,N-diphenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine;N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine;N-phenyl-N-(4-phenylphenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine
CID 158797496
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
N,N-diphenyl-4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]dibenzothiophen-2-amine;N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]dibenzothiophen-2-amine;N-phenyl-N-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-3-yl]dibenzothiophen-2-yl]pyridin-4-amine
CID 158219688
3-N,3-N-di(dibenzothiophen-2-yl)-1-N,5-N-bis(3-methylphenyl)-1-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605072
1-N,3-N-di(dibenzothiophen-2-yl)-1-N,3-N-bis(3-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 118605031
9-methyl-N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]dibenzofuran-2-amine
CID 153497995
N-naphthalen-2-yl-N-(4-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine
CID 154697219
2-[3-(6-deuteriodibenzothiophen-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171449545
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine?
The IUPAC name of N-phenyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine (CID 170899947) is N-phenyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine.
What is the SMILES notation for N-phenyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine?
The canonical SMILES for N-phenyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine is CC1(C)OB(c2cccc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)c2)OC1(C)C.
What is the InChIKey of N-phenyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine?
The InChIKey is CDIINSKVKZXCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BNO2S/c1-29(2)30(3,4)34-31(33-29)21-11-10-14-23(19-21)32(22-12-6-5-7-13-22)24-17-18-28-26(20-24)25-15-8-9-16-27(25)35-28/h5-20H,1-4H3.
What are the key properties of N-phenyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine?
N-phenyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine has a molecular weight of 477.44 g/mol, XLogP of 7.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 170899947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).