4-(7-bromo-9,9-dibutylfluoren-2-yl)-N,N-diphenylaniline;2,7-dibromo-9,9-dibutylfluorene;methane;[4-(N-phenylanilino)phenyl]boronic acid

C80H86BBr3N2O2 — CID 158391983

IUPAC4-(7-bromo-9,9-dibutylfluoren-2-yl)-N,N-diphenylaniline;2,7-dibromo-9,9-dibutylfluorene;methane;[4-(N-phenylanilino)phenyl]boronic acid
SMILESC.C.CCCCC1(CCCC)c2cc(Br)ccc2-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21.CCCCC1(CCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.OB(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H38BrN.C21H24Br2.C18H16BNO2.2CH4/c1-3-5-25-39(26-6-4-2)37-27-30(19-23-35(37)36-24-20-31(40)28-38(36)39)29-17-21-34(22-18-29)41(32-13-9-7-10-14-32)33-15-11-8-12-16-33;1-3-5-11-21(12-6-4-2)19-13-15(22)7-9-17(19)18-10-8-16(23)14-20(18)21;21-19(22)15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;;/h7-24,27-28H,3-6,25-26H2,1-2H3;7-10,13-14H,3-6,11-12H2,1-2H3;1-14,21-22H;2*1H4
InChIKeyGXBMKJWSNXFGJP-UHFFFAOYSA-N
MW1358.10 g/mol
LogP24.20
Rot. Bonds20

About 4-(7-bromo-9,9-dibutylfluoren-2-yl)-N,N-diphenylaniline;2,7-dibromo-9,9-dibutylfluorene;methane;[4-(N-phenylanilino)phenyl]boronic acid

4-(7-bromo-9,9-dibutylfluoren-2-yl)-N,N-diphenylaniline;2,7-dibromo-9,9-dibutylfluorene;methane;[4-(N-phenylanilino)phenyl]boronic acid (PubChem CID 158391983) has the molecular formula C80H86BBr3N2O2 and a molecular weight of 1358.10 g/mol. Its IUPAC name is 4-(7-bromo-9,9-dibutylfluoren-2-yl)-N,N-diphenylaniline;2,7-dibromo-9,9-dibutylfluorene;methane;[4-(N-phenylanilino)phenyl]boronic acid.

Molecular Properties

Compound Name4-(7-bromo-9,9-dibutylfluoren-2-yl)-N,N-diphenylaniline;2,7-dibromo-9,9-dibutylfluorene;methane;[4-(N-phenylanilino)phenyl]boronic acid
PubChem CID158391983
Molecular FormulaC80H86BBr3N2O2
Molecular Weight1358.10 g/mol
Exact Mass1354.43
IUPAC Name4-(7-bromo-9,9-dibutylfluoren-2-yl)-N,N-diphenylaniline;2,7-dibromo-9,9-dibutylfluorene;methane;[4-(N-phenylanilino)phenyl]boronic acid
SMILESC.C.CCCCC1(CCCC)c2cc(Br)ccc2-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21.CCCCC1(CCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.OB(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H38BrN.C21H24Br2.C18H16BNO2.2CH4/c1-3-5-25-39(26-6-4-2)37-27-30(19-23-35(37)36-24-20-31(40)28-38(36)39)29-17-21-34(22-18-29)41(32-13-9-7-10-14-32)33-15-11-8-12-16-33;1-3-5-11-21(12-6-4-2)19-13-15(22)7-9-17(19)18-10-8-16(23)14-20(18)21;21-19(22)15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;;/h7-24,27-28H,3-6,25-26H2,1-2H3;7-10,13-14H,3-6,11-12H2,1-2H3;1-14,21-22H;2*1H4
InChIKeyGXBMKJWSNXFGJP-UHFFFAOYSA-N
XLogP24.20
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001358.10
LogP ≤ 524.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(7-bromo-9,9-dibutylfluoren-2-yl)-N,N-diphenylaniline;2,7-dibromo-9,9-dibutylfluorene;methane;[4-(N-phenylanilino)phenyl]boronic acid with MolForge

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Related Compounds

[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 91666305
[9,9-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 86228244
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
2-N,7-N-bis(4-bromophenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 59533074
2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
2-bromo-7-[7-[7-(7-bromo-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
CID 101349913
N-(4-bromophenyl)-7-[4-(4-bromo-N-(2-phenylphenyl)anilino)phenyl]-9,9-dioctyl-N-(3-phenylphenyl)fluoren-2-amine
CID 153435519
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
9-butyl-2-N,2-N,7-N,7-N-tetraphenyl-9-propylfluorene-2,7-diamine
CID 71228215
4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160683905
2,7-dibromo-9,9-dioctylfluorene;9,9-dioctyl-2,7-diphenylfluorene;(9,9-dioctyl-7-trimethylstannylfluoren-2-yl)-trimethylstannane
CID 158576273
4-[9,9-dibutyl-7-(2-methylsulfanylethynyl)fluoren-2-yl]-N,N-diphenylaniline
CID 153392984

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-9,9-dibutylfluoren-2-yl)-N,N-diphenylaniline;2,7-dibromo-9,9-dibutylfluorene;methane;[4-(N-phenylanilino)phenyl]boronic acid?
The IUPAC name of 4-(7-bromo-9,9-dibutylfluoren-2-yl)-N,N-diphenylaniline;2,7-dibromo-9,9-dibutylfluorene;methane;[4-(N-phenylanilino)phenyl]boronic acid (CID 158391983) is 4-(7-bromo-9,9-dibutylfluoren-2-yl)-N,N-diphenylaniline;2,7-dibromo-9,9-dibutylfluorene;methane;[4-(N-phenylanilino)phenyl]boronic acid.
What is the SMILES notation for 4-(7-bromo-9,9-dibutylfluoren-2-yl)-N,N-diphenylaniline;2,7-dibromo-9,9-dibutylfluorene;methane;[4-(N-phenylanilino)phenyl]boronic acid?
The canonical SMILES for 4-(7-bromo-9,9-dibutylfluoren-2-yl)-N,N-diphenylaniline;2,7-dibromo-9,9-dibutylfluorene;methane;[4-(N-phenylanilino)phenyl]boronic acid is C.C.CCCCC1(CCCC)c2cc(Br)ccc2-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21.CCCCC1(CCCC)c2cc(Br)ccc2-c2ccc(Br)cc21.OB(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(7-bromo-9,9-dibutylfluoren-2-yl)-N,N-diphenylaniline;2,7-dibromo-9,9-dibutylfluorene;methane;[4-(N-phenylanilino)phenyl]boronic acid?
The InChIKey is GXBMKJWSNXFGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38BrN.C21H24Br2.C18H16BNO2.2CH4/c1-3-5-25-39(26-6-4-2)37-27-30(19-23-35(37)36-24-20-31(40)28-38(36)39)29-17-21-34(22-18-29)41(32-13-9-7-10-14-32)33-15-11-8-12-16-33;1-3-5-11-21(12-6-4-2)19-13-15(22)7-9-17(19)18-10-8-16(23)14-20(18)21;21-19(22)15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;;/h7-24,27-28H,3-6,25-26H2,1-2H3;7-10,13-14H,3-6,11-12H2,1-2H3;1-14,21-22H;2*1H4.
What are the key properties of 4-(7-bromo-9,9-dibutylfluoren-2-yl)-N,N-diphenylaniline;2,7-dibromo-9,9-dibutylfluorene;methane;[4-(N-phenylanilino)phenyl]boronic acid?
4-(7-bromo-9,9-dibutylfluoren-2-yl)-N,N-diphenylaniline;2,7-dibromo-9,9-dibutylfluorene;methane;[4-(N-phenylanilino)phenyl]boronic acid has a molecular weight of 1358.10 g/mol, XLogP of 24.20, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-9,9-dibutylfluoren-2-yl)-N,N-diphenylaniline;2,7-dibromo-9,9-dibutylfluorene;methane;[4-(N-phenylanilino)phenyl]boronic acid is sourced from PubChem (CID 158391983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).