3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine

C89H64N4OS2 — CID 164791884

IUPAC3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
SMILESc1ccc(-c2cccc(-c3ccccc3)c2N(c2cccc(Oc3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4csc5ccccc45)c3)c2)c2cc(C(c3ccccc3)c3csc4ccccc34)cc(N(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C89H64N4OS2/c1-9-31-64(32-10-1)80-51-30-52-81(65-33-11-2-12-34-65)89(80)93(75-56-67(55-74(57-75)90(68-37-15-4-16-38-68)69-39-17-5-18-40-69)88(66-35-13-3-14-36-66)84-62-95-86-53-27-25-49-82(84)86)73-47-29-48-78(59-73)94-79-60-76(91(70-41-19-6-20-42-70)71-43-21-7-22-44-71)58-77(61-79)92(72-45-23-8-24-46-72)85-63-96-87-54-28-26-50-83(85)87/h1-63,88H
InChIKeyUVTALRFRJSBOQQ-UHFFFAOYSA-N
MW1269.65 g/mol
LogP26.30
Rot. Bonds19

About 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine

3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine (PubChem CID 164791884) has the molecular formula C89H64N4OS2 and a molecular weight of 1269.65 g/mol. Its IUPAC name is 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
PubChem CID164791884
Molecular FormulaC89H64N4OS2
Molecular Weight1269.65 g/mol
Exact Mass1268.45
IUPAC Name3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
SMILESc1ccc(-c2cccc(-c3ccccc3)c2N(c2cccc(Oc3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4csc5ccccc45)c3)c2)c2cc(C(c3ccccc3)c3csc4ccccc34)cc(N(c3ccccc3)c3ccccc3)c2)cc1
InChIInChI=1S/C89H64N4OS2/c1-9-31-64(32-10-1)80-51-30-52-81(65-33-11-2-12-34-65)89(80)93(75-56-67(55-74(57-75)90(68-37-15-4-16-38-68)69-39-17-5-18-40-69)88(66-35-13-3-14-36-66)84-62-95-86-53-27-25-49-82(84)86)73-47-29-48-78(59-73)94-79-60-76(91(70-41-19-6-20-42-70)71-43-21-7-22-44-71)58-77(61-79)92(72-45-23-8-24-46-72)85-63-96-87-54-28-26-50-83(85)87/h1-63,88H
InChIKeyUVTALRFRJSBOQQ-UHFFFAOYSA-N
XLogP26.30
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001269.65
LogP ≤ 526.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine with MolForge

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Related Compounds

3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine;25-(2,6-diphenylphenyl)-18-N,18-N,28-N,28-N,15,31-hexakis-phenyl-21-oxa-7,39-dithia-15,25-diaza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2,4(22),6(14),8,10,12,16(42),17,19,23,26,28,30(41),32(40),33,35,37-heptadecaene-18,28-diamine;tribromoborane
CID 164982697
3-N-[3-[3-phenoxy-5-(N-phenylanilino)phenyl]sulfanylphenyl]-1-N,1-N,5-N,5-N-tetraphenyl-3-N-(2-phenylphenyl)benzene-1,3,5-triamine
CID 164832877
3-N-[3-[3,5-bis(N-[2-(4-tert-butylphenyl)phenyl]anilino)phenoxy]phenyl]-3-N-[2-(4-tert-butylphenyl)phenyl]-1-N,1-N,5-N,5-N-tetraphenylbenzene-1,3,5-triamine
CID 164937869
1-N,3-N-bis(2,6-diphenylphenyl)-1-N,3-N,5-N,5-N-tetrakis(4-phenylphenyl)benzene-1,3,5-triamine
CID 164813761
2-benzhydryl-8-dibenzothiophen-4-yl-N,N-diphenyldibenzothiophen-4-amine;8-dibenzothiophen-4-yl-2-N,4-N-diphenyl-2-N,4-N-bis(3-phenylphenyl)dibenzothiophene-2,4-diamine;8-dibenzothiophen-4-yl-2-N,4-N-diphenyl-2-N,4-N-bis(4-phenylphenyl)dibenzothiophene-2,4-diamine
CID 161312906
1-N,4-N-bis[4-(1-benzothiophen-3-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59720651
3-N-(2,6-diphenylphenyl)-5-fluoro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 164813849
3-N-[3-[3,5-bis(N-dibenzoselenophen-4-ylanilino)phenoxy]phenyl]-1-N,3-N,5-N-tri(dibenzoselenophen-4-yl)-1-N,5-N-diphenylbenzene-1,3,5-triamine
CID 164938030
7-N-dibenzothiophen-2-yl-7-N-(3-phenoxyphenyl)-2-N,2-N-diphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N,7-N-bis(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 160665124
4-N-[3-(N-[3,5-bis(N-phenylanilino)phenyl]anilino)phenyl]-4-N-(2,6-diphenylphenyl)-2-N,2-N,6-N,6-N-tetraphenylpyridine-2,4,6-triamine
CID 169021212
1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(2-phenylphenyl)benzene-1,3,5-triamine
CID 164813791
3-[3-tert-butyl-5-(3-chlorophenoxy)-N-(2,6-diphenylphenyl)anilino]phenol
CID 176828409

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine (CID 164791884) is 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine is c1ccc(-c2cccc(-c3ccccc3)c2N(c2cccc(Oc3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4csc5ccccc45)c3)c2)c2cc(C(c3ccccc3)c3csc4ccccc34)cc(N(c3ccccc3)c3ccccc3)c2)cc1.
What is the InChIKey of 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine?
The InChIKey is UVTALRFRJSBOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H64N4OS2/c1-9-31-64(32-10-1)80-51-30-52-81(65-33-11-2-12-34-65)89(80)93(75-56-67(55-74(57-75)90(68-37-15-4-16-38-68)69-39-17-5-18-40-69)88(66-35-13-3-14-36-66)84-62-95-86-53-27-25-49-82(84)86)73-47-29-48-78(59-73)94-79-60-76(91(70-41-19-6-20-42-70)71-43-21-7-22-44-71)58-77(61-79)92(72-45-23-8-24-46-72)85-63-96-87-54-28-26-50-83(85)87/h1-63,88H.
What are the key properties of 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine?
3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine has a molecular weight of 1269.65 g/mol, XLogP of 26.30, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-[3-[N-(1-benzothiophen-3-yl)anilino]-5-(N-phenylanilino)phenoxy]phenyl]-5-[1-benzothiophen-3-yl(phenyl)methyl]-3-N-(2,6-diphenylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 164791884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).