N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine

C45H40BNO2S — CID 154697266

IUPACN-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4sc5c(B6OC(C)(C)C(C)(C)O6)cccc5c4c3)cc21
InChIInChI=1S/C45H40BNO2S/c1-43(2)38-17-11-10-15-34(38)35-25-23-33(28-39(35)43)47(31-21-19-30(20-22-31)29-13-8-7-9-14-29)32-24-26-41-37(27-32)36-16-12-18-40(42(36)50-41)46-48-44(3,4)45(5,6)49-46/h7-28H,1-6H3
InChIKeyQTGHMKNCZUPJMF-UHFFFAOYSA-N
MW669.70 g/mol
LogP11.80
Rot. Bonds5

About N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine

N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine (PubChem CID 154697266) has the molecular formula C45H40BNO2S and a molecular weight of 669.70 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine
PubChem CID154697266
Molecular FormulaC45H40BNO2S
Molecular Weight669.70 g/mol
Exact Mass669.29
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4sc5c(B6OC(C)(C)C(C)(C)O6)cccc5c4c3)cc21
InChIInChI=1S/C45H40BNO2S/c1-43(2)38-17-11-10-15-34(38)35-25-23-33(28-39(35)43)47(31-21-19-30(20-22-31)29-13-8-7-9-14-29)32-24-26-41-37(27-32)36-16-12-18-40(42(36)50-41)46-48-44(3,4)45(5,6)49-46/h7-28H,1-6H3
InChIKeyQTGHMKNCZUPJMF-UHFFFAOYSA-N
XLogP11.80
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.70
LogP ≤ 511.80
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-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121323471
8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine
CID 131979856
9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]fluoren-2-amine
CID 166590872
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-amine
CID 154697052
5-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 138519580
N-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121323910
9,9-dimethyl-N-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]fluoren-2-amine
CID 123886768
N-[4-(10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 146647899
N-(2-dibenzothiophen-4-yl-5-phenylphenyl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 176987143
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-4-(4-phenylphenyl)dibenzothiophen-2-amine
CID 140919448
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-[4-(5-phenylnaphtho[1,2-b][1]benzothiol-6-yl)phenyl]phenyl]fluoren-2-amine
CID 169280592
N-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-[4-(4-phenyldibenzothiophen-3-yl)phenyl]fluoren-2-amine
CID 135277566

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine (CID 154697266) is N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4sc5c(B6OC(C)(C)C(C)(C)O6)cccc5c4c3)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine?
The InChIKey is QTGHMKNCZUPJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40BNO2S/c1-43(2)38-17-11-10-15-34(38)35-25-23-33(28-39(35)43)47(31-21-19-30(20-22-31)29-13-8-7-9-14-29)32-24-26-41-37(27-32)36-16-12-18-40(42(36)50-41)46-48-44(3,4)45(5,6)49-46/h7-28H,1-6H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine?
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine has a molecular weight of 669.70 g/mol, XLogP of 11.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-amine is sourced from PubChem (CID 154697266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).