2-(7-bromo-9,9-dimethylfluoren-2-yl)dibenzothiophene;3-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline;[3-(N-phenylanilino)phenyl]boronic acid

C90H68BBrN2O2S2 — CID 157051154

IUPAC2-(7-bromo-9,9-dimethylfluoren-2-yl)dibenzothiophene;3-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline;[3-(N-phenylanilino)phenyl]boronic acid
SMILESCC1(C)c2cc(-c3cccc(N(c4ccccc4)c4ccccc4)c3)ccc2-c2ccc(-c3ccc4sc5ccccc5c4c3)cc21.CC1(C)c2cc(Br)ccc2-c2ccc(-c3ccc4sc5ccccc5c4c3)cc21.OB(O)c1cccc(N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C45H33NS.C27H19BrS.C18H16BNO2/c1-45(2)41-28-32(30-12-11-17-36(26-30)46(34-13-5-3-6-14-34)35-15-7-4-8-16-35)20-23-37(41)38-24-21-33(29-42(38)45)31-22-25-44-40(27-31)39-18-9-10-19-43(39)47-44;1-27(2)23-14-17(7-10-19(23)20-11-9-18(28)15-24(20)27)16-8-12-26-22(13-16)21-5-3-4-6-25(21)29-26;21-19(22)15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h3-29H,1-2H3;3-15H,1-2H3;1-14,21-22H
InChIKeyAAFJNTJKYJQJRV-UHFFFAOYSA-N
MW1364.40 g/mol
LogP24.79
Rot. Bonds10

About 2-(7-bromo-9,9-dimethylfluoren-2-yl)dibenzothiophene;3-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline;[3-(N-phenylanilino)phenyl]boronic acid

2-(7-bromo-9,9-dimethylfluoren-2-yl)dibenzothiophene;3-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline;[3-(N-phenylanilino)phenyl]boronic acid (PubChem CID 157051154) has the molecular formula C90H68BBrN2O2S2 and a molecular weight of 1364.40 g/mol. Its IUPAC name is 2-(7-bromo-9,9-dimethylfluoren-2-yl)dibenzothiophene;3-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline;[3-(N-phenylanilino)phenyl]boronic acid.

Molecular Properties

Compound Name2-(7-bromo-9,9-dimethylfluoren-2-yl)dibenzothiophene;3-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline;[3-(N-phenylanilino)phenyl]boronic acid
PubChem CID157051154
Molecular FormulaC90H68BBrN2O2S2
Molecular Weight1364.40 g/mol
Exact Mass1362.40
IUPAC Name2-(7-bromo-9,9-dimethylfluoren-2-yl)dibenzothiophene;3-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline;[3-(N-phenylanilino)phenyl]boronic acid
SMILESCC1(C)c2cc(-c3cccc(N(c4ccccc4)c4ccccc4)c3)ccc2-c2ccc(-c3ccc4sc5ccccc5c4c3)cc21.CC1(C)c2cc(Br)ccc2-c2ccc(-c3ccc4sc5ccccc5c4c3)cc21.OB(O)c1cccc(N(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C45H33NS.C27H19BrS.C18H16BNO2/c1-45(2)41-28-32(30-12-11-17-36(26-30)46(34-13-5-3-6-14-34)35-15-7-4-8-16-35)20-23-37(41)38-24-21-33(29-42(38)45)31-22-25-44-40(27-31)39-18-9-10-19-43(39)47-44;1-27(2)23-14-17(7-10-19(23)20-11-9-18(28)15-24(20)27)16-8-12-26-22(13-16)21-5-3-4-6-25(21)29-26;21-19(22)15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h3-29H,1-2H3;3-15H,1-2H3;1-14,21-22H
InChIKeyAAFJNTJKYJQJRV-UHFFFAOYSA-N
XLogP24.79
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001364.40
LogP ≤ 524.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(7-bromo-9,9-dimethylfluoren-2-yl)dibenzothiophene;3-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline;[3-(N-phenylanilino)phenyl]boronic acid with MolForge

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Related Compounds

7-dibenzothiophen-2-yl-9,9-dimethyl-N-phenyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 90261927
N-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-9,9-dimethyl-7-phenyl-N-[4-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 67964495
3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline
CID 118135154
N-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine;N-(4-dibenzothiophen-2-ylphenyl)-N,3-diphenylaniline;N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)naphthalen-2-amine
CID 157140091
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121323471
N-(3-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-(2-phenylphenyl)-7-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 121321713
N-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-naphthalen-1-yl-7-phenylfluoren-2-amine
CID 67964547
N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-N-(9,9-dimethyl-7-phenylfluoren-2-yl)fluoranthen-3-amine
CID 67964530
1-N,5-di(dibenzothiophen-2-yl)-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine;1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 161015507
N-[7-(3,5-dichlorophenyl)-9,9-dimethylfluoren-2-yl]-N-phenyldibenzothiophen-2-amine
CID 146588933
8-[7-(1-benzothiophen-3-yl)-9,9-dimethylfluoren-2-yl]-N,N-diphenyldibenzothiophen-2-amine
CID 90076251
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-N,7-diphenylfluoren-2-amine
CID 67964214

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-9,9-dimethylfluoren-2-yl)dibenzothiophene;3-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline;[3-(N-phenylanilino)phenyl]boronic acid?
The IUPAC name of 2-(7-bromo-9,9-dimethylfluoren-2-yl)dibenzothiophene;3-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline;[3-(N-phenylanilino)phenyl]boronic acid (CID 157051154) is 2-(7-bromo-9,9-dimethylfluoren-2-yl)dibenzothiophene;3-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline;[3-(N-phenylanilino)phenyl]boronic acid.
What is the SMILES notation for 2-(7-bromo-9,9-dimethylfluoren-2-yl)dibenzothiophene;3-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline;[3-(N-phenylanilino)phenyl]boronic acid?
The canonical SMILES for 2-(7-bromo-9,9-dimethylfluoren-2-yl)dibenzothiophene;3-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline;[3-(N-phenylanilino)phenyl]boronic acid is CC1(C)c2cc(-c3cccc(N(c4ccccc4)c4ccccc4)c3)ccc2-c2ccc(-c3ccc4sc5ccccc5c4c3)cc21.CC1(C)c2cc(Br)ccc2-c2ccc(-c3ccc4sc5ccccc5c4c3)cc21.OB(O)c1cccc(N(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-(7-bromo-9,9-dimethylfluoren-2-yl)dibenzothiophene;3-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline;[3-(N-phenylanilino)phenyl]boronic acid?
The InChIKey is AAFJNTJKYJQJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33NS.C27H19BrS.C18H16BNO2/c1-45(2)41-28-32(30-12-11-17-36(26-30)46(34-13-5-3-6-14-34)35-15-7-4-8-16-35)20-23-37(41)38-24-21-33(29-42(38)45)31-22-25-44-40(27-31)39-18-9-10-19-43(39)47-44;1-27(2)23-14-17(7-10-19(23)20-11-9-18(28)15-24(20)27)16-8-12-26-22(13-16)21-5-3-4-6-25(21)29-26;21-19(22)15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h3-29H,1-2H3;3-15H,1-2H3;1-14,21-22H.
What are the key properties of 2-(7-bromo-9,9-dimethylfluoren-2-yl)dibenzothiophene;3-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline;[3-(N-phenylanilino)phenyl]boronic acid?
2-(7-bromo-9,9-dimethylfluoren-2-yl)dibenzothiophene;3-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline;[3-(N-phenylanilino)phenyl]boronic acid has a molecular weight of 1364.40 g/mol, XLogP of 24.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-9,9-dimethylfluoren-2-yl)dibenzothiophene;3-(7-dibenzothiophen-2-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline;[3-(N-phenylanilino)phenyl]boronic acid is sourced from PubChem (CID 157051154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).