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

C40H34BNO2S — CID 150505924

IUPACN-(4-naphthalen-1-ylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine
SMILESCC1(C)OB(c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3cccc4c3sc3ccccc34)cc2)OC1(C)C
InChIInChI=1S/C40H34BNO2S/c1-39(2)40(3,4)44-41(43-39)29-21-25-31(26-22-29)42(36-17-10-16-35-34-14-7-8-18-37(34)45-38(35)36)30-23-19-28(20-24-30)33-15-9-12-27-11-5-6-13-32(27)33/h5-26H,1-4H3
InChIKeyHYUQFMZEIMQMMK-UHFFFAOYSA-N
MW603.60 g/mol
LogP10.64
Rot. Bonds5

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

N-(4-naphthalen-1-ylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine (PubChem CID 150505924) has the molecular formula C40H34BNO2S and a molecular weight of 603.60 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(4-naphthalen-1-ylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine
PubChem CID150505924
Molecular FormulaC40H34BNO2S
Molecular Weight603.60 g/mol
Exact Mass603.24
IUPAC NameN-(4-naphthalen-1-ylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine
SMILESCC1(C)OB(c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3cccc4c3sc3ccccc34)cc2)OC1(C)C
InChIInChI=1S/C40H34BNO2S/c1-39(2)40(3,4)44-41(43-39)29-21-25-31(26-22-29)42(36-17-10-16-35-34-14-7-8-18-37(34)45-38(35)36)30-23-19-28(20-24-30)33-15-9-12-27-11-5-6-13-32(27)33/h5-26H,1-4H3
InChIKeyHYUQFMZEIMQMMK-UHFFFAOYSA-N
XLogP10.64
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.60
LogP ≤ 510.64
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

N-dibenzothiophen-4-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-4-amine
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CID 170032627
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CID 154605620
N-(4-naphthalen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 147331845
N-(4-naphthalen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 172544666
N-dibenzothiophen-4-yl-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 139363076
N-(4-naphthalen-1-ylphenyl)-N-[3-(5-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605660
N-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-1-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167397362
N-(2-dibenzothiophen-4-ylphenyl)-2-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 167325795
2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171439364
1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine
CID 169054144

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine?
The IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine (CID 150505924) is N-(4-naphthalen-1-ylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine.
What is the SMILES notation for N-(4-naphthalen-1-ylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine?
The canonical SMILES for N-(4-naphthalen-1-ylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine is CC1(C)OB(c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3cccc4c3sc3ccccc34)cc2)OC1(C)C.
What is the InChIKey of N-(4-naphthalen-1-ylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine?
The InChIKey is HYUQFMZEIMQMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34BNO2S/c1-39(2)40(3,4)44-41(43-39)29-21-25-31(26-22-29)42(36-17-10-16-35-34-14-7-8-18-37(34)45-38(35)36)30-23-19-28(20-24-30)33-15-9-12-27-11-5-6-13-32(27)33/h5-26H,1-4H3.
What are the key properties of N-(4-naphthalen-1-ylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine?
N-(4-naphthalen-1-ylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine has a molecular weight of 603.60 g/mol, XLogP of 10.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-1-ylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-4-amine is sourced from PubChem (CID 150505924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).