5-tert-butyl-3-N-[3-(N-(3-chlorodibenzofuran-1-yl)anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

C52H42ClN3O — CID 164760005

IUPAC5-tert-butyl-3-N-[3-(N-(3-chlorodibenzofuran-1-yl)anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
SMILESCC(C)(C)c1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3cc(Cl)cc4oc5ccccc5c34)c2)c1
InChIInChI=1S/C52H42ClN3O/c1-52(2,3)37-31-45(54(39-19-8-4-9-20-39)40-21-10-5-11-22-40)36-46(32-37)55(41-23-12-6-13-24-41)43-27-18-28-44(35-43)56(42-25-14-7-15-26-42)48-33-38(53)34-50-51(48)47-29-16-17-30-49(47)57-50/h4-36H,1-3H3
InChIKeyILFOFIAFTWFWSU-UHFFFAOYSA-N
MW760.38 g/mol
LogP15.95
Rot. Bonds9

About 5-tert-butyl-3-N-[3-(N-(3-chlorodibenzofuran-1-yl)anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

5-tert-butyl-3-N-[3-(N-(3-chlorodibenzofuran-1-yl)anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (PubChem CID 164760005) has the molecular formula C52H42ClN3O and a molecular weight of 760.38 g/mol. Its IUPAC name is 5-tert-butyl-3-N-[3-(N-(3-chlorodibenzofuran-1-yl)anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-tert-butyl-3-N-[3-(N-(3-chlorodibenzofuran-1-yl)anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
PubChem CID164760005
Molecular FormulaC52H42ClN3O
Molecular Weight760.38 g/mol
Exact Mass759.30
IUPAC Name5-tert-butyl-3-N-[3-(N-(3-chlorodibenzofuran-1-yl)anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
SMILESCC(C)(C)c1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3cc(Cl)cc4oc5ccccc5c34)c2)c1
InChIInChI=1S/C52H42ClN3O/c1-52(2,3)37-31-45(54(39-19-8-4-9-20-39)40-21-10-5-11-22-40)36-46(32-37)55(41-23-12-6-13-24-41)43-27-18-28-44(35-43)56(42-25-14-7-15-26-42)48-33-38(53)34-50-51(48)47-29-16-17-30-49(47)57-50/h4-36H,1-3H3
InChIKeyILFOFIAFTWFWSU-UHFFFAOYSA-N
XLogP15.95
TPSA22.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.38
LogP ≤ 515.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-3-N-[3-[3-tert-butyl-N-triphenylen-2-yl-5-(N-triphenylen-2-ylanilino)anilino]phenyl]-1-N-phenyl-1-N,3-N-di(triphenylen-2-yl)benzene-1,3-diamine
CID 168843333
1-N-dibenzofuran-3-yl-1-N,7-N,7-N-triphenyldibenzofuran-1,7-diamine
CID 146573998
1-N,3-N-bis(1-benzofuran-3-yl)-5-tert-butyl-1-N,3-N-diphenylbenzene-1,3-diamine
CID 146642264
3-N-(3-bromophenyl)-5-tert-butyl-1-N-(3-carbazol-9-ylphenyl)-1-N,3-N-di(dibenzofuran-1-yl)benzene-1,3-diamine
CID 176815127
7-chloro-9-methyl-N,N-diphenyldibenzofuran-2-amine
CID 155173021
1-N,3-N-di(dibenzofuran-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 71126632
3-chloro-N-phenyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-amine
CID 166915998
N-[3-[3-[N-dibenzofuran-1-yl-4-(4-phenylphenyl)anilino]phenyl]phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 167086573
N-[3-[3-(N-dibenzofuran-1-yl-3-phenylanilino)phenyl]phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine
CID 167086811
7-N-(1-chlorodibenzofuran-3-yl)-2-N-dibenzofuran-4-yl-2-N,7-N-diphenyldibenzofuran-2,7-diamine
CID 146551038
3-(N-[3-tert-butyl-5-(N-(3-chlorophenyl)anilino)phenyl]anilino)phenol
CID 176828407
8-N,22-N-di(dibenzofuran-1-yl)-8-N,22-N-diphenyl-11,15,19-trioxaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene-8,22-diamine
CID 170235172

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-N-[3-(N-(3-chlorodibenzofuran-1-yl)anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The IUPAC name of 5-tert-butyl-3-N-[3-(N-(3-chlorodibenzofuran-1-yl)anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (CID 164760005) is 5-tert-butyl-3-N-[3-(N-(3-chlorodibenzofuran-1-yl)anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.
What is the SMILES notation for 5-tert-butyl-3-N-[3-(N-(3-chlorodibenzofuran-1-yl)anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The canonical SMILES for 5-tert-butyl-3-N-[3-(N-(3-chlorodibenzofuran-1-yl)anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is CC(C)(C)c1cc(N(c2ccccc2)c2ccccc2)cc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3cc(Cl)cc4oc5ccccc5c34)c2)c1.
What is the InChIKey of 5-tert-butyl-3-N-[3-(N-(3-chlorodibenzofuran-1-yl)anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
The InChIKey is ILFOFIAFTWFWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42ClN3O/c1-52(2,3)37-31-45(54(39-19-8-4-9-20-39)40-21-10-5-11-22-40)36-46(32-37)55(41-23-12-6-13-24-41)43-27-18-28-44(35-43)56(42-25-14-7-15-26-42)48-33-38(53)34-50-51(48)47-29-16-17-30-49(47)57-50/h4-36H,1-3H3.
What are the key properties of 5-tert-butyl-3-N-[3-(N-(3-chlorodibenzofuran-1-yl)anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?
5-tert-butyl-3-N-[3-(N-(3-chlorodibenzofuran-1-yl)anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine has a molecular weight of 760.38 g/mol, XLogP of 15.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-N-[3-(N-(3-chlorodibenzofuran-1-yl)anilino)phenyl]-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is sourced from PubChem (CID 164760005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).