azane;3,5-dibromo-N,N-diphenylaniline;1-N,3-N-di(dibenzo-p-dioxin-2-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;N-phenyldibenzo-p-dioxin-2-amine;hydrate

C90H68Br2N6O7 — CID 158286803

IUPACazane;3,5-dibromo-N,N-diphenylaniline;1-N,3-N-di(dibenzo-p-dioxin-2-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;N-phenyldibenzo-p-dioxin-2-amine;hydrate
SMILESBrc1cc(Br)cc(N(c2ccccc2)c2ccccc2)c1.N.O.c1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccc4c(c3)Oc3ccccc3O4)cc(N(c3ccccc3)c3ccc4c(c3)Oc3ccccc3O4)c2)cc1.c1ccc(Nc2ccc3c(c2)Oc2ccccc2O3)cc1
InChIInChI=1S/C54H37N3O4.C18H13Br2N.C18H13NO2.H3N.H2O/c1-5-17-38(18-6-1)55(39-19-7-2-8-20-39)44-33-45(56(40-21-9-3-10-22-40)42-29-31-51-53(36-42)60-49-27-15-13-25-47(49)58-51)35-46(34-44)57(41-23-11-4-12-24-41)43-30-32-52-54(37-43)61-50-28-16-14-26-48(50)59-52;19-14-11-15(20)13-18(12-14)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-6-13(7-3-1)19-14-10-11-17-18(12-14)21-16-9-5-4-8-15(16)20-17;;/h1-37H;1-13H;1-12,19H;1H3;1H2
InChIKeyUBYUKCCHUVHLGU-UHFFFAOYSA-N
MW1505.38 g/mol
LogP27.24
Rot. Bonds14

About azane;3,5-dibromo-N,N-diphenylaniline;1-N,3-N-di(dibenzo-p-dioxin-2-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;N-phenyldibenzo-p-dioxin-2-amine;hydrate

azane;3,5-dibromo-N,N-diphenylaniline;1-N,3-N-di(dibenzo-p-dioxin-2-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;N-phenyldibenzo-p-dioxin-2-amine;hydrate (PubChem CID 158286803) has the molecular formula C90H68Br2N6O7 and a molecular weight of 1505.38 g/mol. Its IUPAC name is azane;3,5-dibromo-N,N-diphenylaniline;1-N,3-N-di(dibenzo-p-dioxin-2-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;N-phenyldibenzo-p-dioxin-2-amine;hydrate.

Molecular Properties

Compound Nameazane;3,5-dibromo-N,N-diphenylaniline;1-N,3-N-di(dibenzo-p-dioxin-2-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;N-phenyldibenzo-p-dioxin-2-amine;hydrate
PubChem CID158286803
Molecular FormulaC90H68Br2N6O7
Molecular Weight1505.38 g/mol
Exact Mass1502.35
IUPAC Nameazane;3,5-dibromo-N,N-diphenylaniline;1-N,3-N-di(dibenzo-p-dioxin-2-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;N-phenyldibenzo-p-dioxin-2-amine;hydrate
SMILESBrc1cc(Br)cc(N(c2ccccc2)c2ccccc2)c1.N.O.c1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccc4c(c3)Oc3ccccc3O4)cc(N(c3ccccc3)c3ccc4c(c3)Oc3ccccc3O4)c2)cc1.c1ccc(Nc2ccc3c(c2)Oc2ccccc2O3)cc1
InChIInChI=1S/C54H37N3O4.C18H13Br2N.C18H13NO2.H3N.H2O/c1-5-17-38(18-6-1)55(39-19-7-2-8-20-39)44-33-45(56(40-21-9-3-10-22-40)42-29-31-51-53(36-42)60-49-27-15-13-25-47(49)58-51)35-46(34-44)57(41-23-11-4-12-24-41)43-30-32-52-54(37-43)61-50-28-16-14-26-48(50)59-52;19-14-11-15(20)13-18(12-14)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-6-13(7-3-1)19-14-10-11-17-18(12-14)21-16-9-5-4-8-15(16)20-17;;/h1-37H;1-13H;1-12,19H;1H3;1H2
InChIKeyUBYUKCCHUVHLGU-UHFFFAOYSA-N
XLogP27.24
TPSA146.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001505.38
LogP ≤ 527.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze azane;3,5-dibromo-N,N-diphenylaniline;1-N,3-N-di(dibenzo-p-dioxin-2-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;N-phenyldibenzo-p-dioxin-2-amine;hydrate with MolForge

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Related Compounds

5-chloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;1,3-dibromo-5-chlorobenzene;N-phenylaniline;hydrofluoride
CID 163457371
1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 142252530
ethane;1-N,4-N,4-N-triphenylbenzene-1,4-diamine
CID 91177685
4-N-[4-(4-anilinophenyl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 127255463
4-N,4-N-diphenyl-1-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine;ethane
CID 145125987
3,5-dibromo-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 121443838
1-bromo-4-[(E)-2-(4-bromophenyl)ethenyl]benzene;N-[4-[(E)-2-[4-(N-dibenzofuran-2-ylanilino)phenyl]ethenyl]phenyl]-N-phenyldibenzofuran-2-amine;N-phenyldibenzofuran-2-amine
CID 159568444
1-bromo-4-phenylbenzene;3-N,3-N-diphenylbenzene-1,3-diamine;3-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 161449790
5-N,12-N-diphenyl-5-N,12-N-bis(4-phenylphenyl)-2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,10(18),11,13,15-octaene-5,12-diamine
CID 166986850
N-phenylbenzo[c][5,1,2]benzoxadiazepin-2-amine
CID 21438867
N-[4-(4-fluorophenyl)phenyl]-N-(4-phenylphenyl)dibenzo-p-dioxin-2-amine
CID 126629758
N-[4-(4-anilinophenyl)phenyl]-N-phenylnaphthalen-2-amine
CID 22389712

Frequently Asked Questions

What is the IUPAC name of azane;3,5-dibromo-N,N-diphenylaniline;1-N,3-N-di(dibenzo-p-dioxin-2-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;N-phenyldibenzo-p-dioxin-2-amine;hydrate?
The IUPAC name of azane;3,5-dibromo-N,N-diphenylaniline;1-N,3-N-di(dibenzo-p-dioxin-2-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;N-phenyldibenzo-p-dioxin-2-amine;hydrate (CID 158286803) is azane;3,5-dibromo-N,N-diphenylaniline;1-N,3-N-di(dibenzo-p-dioxin-2-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;N-phenyldibenzo-p-dioxin-2-amine;hydrate.
What is the SMILES notation for azane;3,5-dibromo-N,N-diphenylaniline;1-N,3-N-di(dibenzo-p-dioxin-2-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;N-phenyldibenzo-p-dioxin-2-amine;hydrate?
The canonical SMILES for azane;3,5-dibromo-N,N-diphenylaniline;1-N,3-N-di(dibenzo-p-dioxin-2-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;N-phenyldibenzo-p-dioxin-2-amine;hydrate is Brc1cc(Br)cc(N(c2ccccc2)c2ccccc2)c1.N.O.c1ccc(N(c2ccccc2)c2cc(N(c3ccccc3)c3ccc4c(c3)Oc3ccccc3O4)cc(N(c3ccccc3)c3ccc4c(c3)Oc3ccccc3O4)c2)cc1.c1ccc(Nc2ccc3c(c2)Oc2ccccc2O3)cc1.
What is the InChIKey of azane;3,5-dibromo-N,N-diphenylaniline;1-N,3-N-di(dibenzo-p-dioxin-2-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;N-phenyldibenzo-p-dioxin-2-amine;hydrate?
The InChIKey is UBYUKCCHUVHLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3O4.C18H13Br2N.C18H13NO2.H3N.H2O/c1-5-17-38(18-6-1)55(39-19-7-2-8-20-39)44-33-45(56(40-21-9-3-10-22-40)42-29-31-51-53(36-42)60-49-27-15-13-25-47(49)58-51)35-46(34-44)57(41-23-11-4-12-24-41)43-30-32-52-54(37-43)61-50-28-16-14-26-48(50)59-52;19-14-11-15(20)13-18(12-14)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-6-13(7-3-1)19-14-10-11-17-18(12-14)21-16-9-5-4-8-15(16)20-17;;/h1-37H;1-13H;1-12,19H;1H3;1H2.
What are the key properties of azane;3,5-dibromo-N,N-diphenylaniline;1-N,3-N-di(dibenzo-p-dioxin-2-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;N-phenyldibenzo-p-dioxin-2-amine;hydrate?
azane;3,5-dibromo-N,N-diphenylaniline;1-N,3-N-di(dibenzo-p-dioxin-2-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;N-phenyldibenzo-p-dioxin-2-amine;hydrate has a molecular weight of 1505.38 g/mol, XLogP of 27.24, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3,5-dibromo-N,N-diphenylaniline;1-N,3-N-di(dibenzo-p-dioxin-2-yl)-1-N,3-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine;N-phenyldibenzo-p-dioxin-2-amine;hydrate is sourced from PubChem (CID 158286803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).