N-naphthalen-2-yl-N-(4-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine

C40H34BNO2S — CID 154697219

IUPACN-naphthalen-2-yl-N-(4-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine
SMILESCC1(C)OB(c2cccc3sc4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6ccccc6c5)cc4c23)OC1(C)C
InChIInChI=1S/C40H34BNO2S/c1-39(2)40(3,4)44-41(43-39)35-15-10-16-37-38(35)34-26-33(23-24-36(34)45-37)42(32-22-19-28-13-8-9-14-30(28)25-32)31-20-17-29(18-21-31)27-11-6-5-7-12-27/h5-26H,1-4H3
InChIKeyMFPYKZGTWPRFFS-UHFFFAOYSA-N
MW603.60 g/mol
LogP10.64
Rot. Bonds5

About N-naphthalen-2-yl-N-(4-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine

N-naphthalen-2-yl-N-(4-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine (PubChem CID 154697219) has the molecular formula C40H34BNO2S and a molecular weight of 603.60 g/mol. Its IUPAC name is N-naphthalen-2-yl-N-(4-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-naphthalen-2-yl-N-(4-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine
PubChem CID154697219
Molecular FormulaC40H34BNO2S
Molecular Weight603.60 g/mol
Exact Mass603.24
IUPAC NameN-naphthalen-2-yl-N-(4-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine
SMILESCC1(C)OB(c2cccc3sc4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6ccccc6c5)cc4c23)OC1(C)C
InChIInChI=1S/C40H34BNO2S/c1-39(2)40(3,4)44-41(43-39)35-15-10-16-37-38(35)34-26-33(23-24-36(34)45-37)42(32-22-19-28-13-8-9-14-30(28)25-32)31-20-17-29(18-21-31)27-11-6-5-7-12-27/h5-26H,1-4H3
InChIKeyMFPYKZGTWPRFFS-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-naphthalen-2-yl-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-amine
CID 154697102
N-(4-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 90305757
N-naphthalen-2-yl-N-[4-(3-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 118405870
7-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;2-N,7-N-dinaphthalen-2-yl-2-N-phenyl-7-N-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]dibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N-[3-(N-phenylanilino)phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 161361054
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-10-amine
CID 170038744
N-naphtho[2,1-b][1]benzothiol-10-yl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-10-amine
CID 118616579
N-phenyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine
CID 170899947
N-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine
CID 149367038
N-(4-naphthalen-2-ylphenyl)-N-phenyl-9-(4-phenylnaphthalen-1-yl)dibenzothiophen-2-amine
CID 166055489
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037373
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-2-amine
CID 166565819
N-(3,5-diphenylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-2-amine
CID 166566179

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-N-(4-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine?
The IUPAC name of N-naphthalen-2-yl-N-(4-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine (CID 154697219) is N-naphthalen-2-yl-N-(4-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine.
What is the SMILES notation for N-naphthalen-2-yl-N-(4-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine?
The canonical SMILES for N-naphthalen-2-yl-N-(4-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine is CC1(C)OB(c2cccc3sc4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc6ccccc6c5)cc4c23)OC1(C)C.
What is the InChIKey of N-naphthalen-2-yl-N-(4-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine?
The InChIKey is MFPYKZGTWPRFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34BNO2S/c1-39(2)40(3,4)44-41(43-39)35-15-10-16-37-38(35)34-26-33(23-24-36(34)45-37)42(32-22-19-28-13-8-9-14-30(28)25-32)31-20-17-29(18-21-31)27-11-6-5-7-12-27/h5-26H,1-4H3.
What are the key properties of N-naphthalen-2-yl-N-(4-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine?
N-naphthalen-2-yl-N-(4-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-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-naphthalen-2-yl-N-(4-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine is sourced from PubChem (CID 154697219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).