5-phenoxy-1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-phenylanilino)-5-(9-phenylcarbazol-4-yl)oxyphenyl]anilino)phenyl]benzene-1,3-diamine

C78H57N5O2 — CID 163835811

IUPAC5-phenoxy-1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-phenylanilino)-5-(9-phenylcarbazol-4-yl)oxyphenyl]anilino)phenyl]benzene-1,3-diamine
SMILESc1ccc(Oc2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4cc(Oc5cccc6c5c5ccccc5n6-c5ccccc5)cc(N(c5ccccc5)c5ccccc5)c4)c3)c2)cc1
InChIInChI=1S/C78H57N5O2/c1-9-29-58(30-10-1)79(59-31-11-2-12-32-59)67-52-69(55-72(54-67)84-71-45-23-8-24-46-71)81(62-37-17-5-18-38-62)65-43-27-44-66(51-65)82(63-39-19-6-20-40-63)70-53-68(80(60-33-13-3-14-34-60)61-35-15-4-16-36-61)56-73(57-70)85-77-50-28-49-76-78(77)74-47-25-26-48-75(74)83(76)64-41-21-7-22-42-64/h1-57H
InChIKeyPGMRSEKVGAZQTA-UHFFFAOYSA-N
MW1096.35 g/mol
LogP22.25
Rot. Bonds17

About 5-phenoxy-1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-phenylanilino)-5-(9-phenylcarbazol-4-yl)oxyphenyl]anilino)phenyl]benzene-1,3-diamine

5-phenoxy-1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-phenylanilino)-5-(9-phenylcarbazol-4-yl)oxyphenyl]anilino)phenyl]benzene-1,3-diamine (PubChem CID 163835811) has the molecular formula C78H57N5O2 and a molecular weight of 1096.35 g/mol. Its IUPAC name is 5-phenoxy-1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-phenylanilino)-5-(9-phenylcarbazol-4-yl)oxyphenyl]anilino)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-phenoxy-1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-phenylanilino)-5-(9-phenylcarbazol-4-yl)oxyphenyl]anilino)phenyl]benzene-1,3-diamine
PubChem CID163835811
Molecular FormulaC78H57N5O2
Molecular Weight1096.35 g/mol
Exact Mass1095.45
IUPAC Name5-phenoxy-1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-phenylanilino)-5-(9-phenylcarbazol-4-yl)oxyphenyl]anilino)phenyl]benzene-1,3-diamine
SMILESc1ccc(Oc2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4cc(Oc5cccc6c5c5ccccc5n6-c5ccccc5)cc(N(c5ccccc5)c5ccccc5)c4)c3)c2)cc1
InChIInChI=1S/C78H57N5O2/c1-9-29-58(30-10-1)79(59-31-11-2-12-32-59)67-52-69(55-72(54-67)84-71-45-23-8-24-46-71)81(62-37-17-5-18-38-62)65-43-27-44-66(51-65)82(63-39-19-6-20-40-63)70-53-68(80(60-33-13-3-14-34-60)61-35-15-4-16-36-61)56-73(57-70)85-77-50-28-49-76-78(77)74-47-25-26-48-75(74)83(76)64-41-21-7-22-42-64/h1-57H
InChIKeyPGMRSEKVGAZQTA-UHFFFAOYSA-N
XLogP22.25
TPSA36.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.35
LogP ≤ 522.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-phenoxy-1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-phenylanilino)-5-(9-phenylcarbazol-4-yl)oxyphenyl]anilino)phenyl]benzene-1,3-diamine with MolForge

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Related Compounds

3-(4-bromocarbazol-9-yl)-5-phenoxy-N,N-diphenylaniline
CID 156686634
3-N-(3-carbazol-9-ylphenyl)-1-N,1-N,3-N,5-N,5-N-pentakis-phenylbenzene-1,3,5-triamine
CID 90061335
1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[3-(9-phenylcarbazol-4-yl)phenyl]benzene-1,3-diamine
CID 177275916
1-N-naphthalen-2-yl-3-N-[3-(N-naphthalen-2-ylanilino)phenyl]-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 177275896
3-N-(4-carbazol-9-ylphenyl)-1-N,5-N-bis[4-(4-carbazol-9-ylphenyl)phenyl]-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 88673333
1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]-3-N-[4-(9-phenylcarbazol-3-yl)phenyl]benzene-1,3-diamine
CID 177275836
4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline
CID 20607981
9-[4-(N-[4-(4-hydroxycarbazol-9-yl)phenyl]anilino)phenyl]carbazol-4-ol
CID 175977986
3,5-diphenoxy-N,N-diphenylaniline
CID 158962448
N-[4-(3,5-diphenylphenyl)phenyl]-3,5-diphenyl-N-[3-[3-(9-phenylcarbazol-4-yl)phenyl]phenyl]aniline
CID 167195663
6-fluoro-N,9-diphenyl-N-(9-phenylcarbazol-2-yl)carbazol-2-amine
CID 138549150
3-phenyl-N-[3-[3-(9-phenylcarbazol-4-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 166660552

Frequently Asked Questions

What is the IUPAC name of 5-phenoxy-1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-phenylanilino)-5-(9-phenylcarbazol-4-yl)oxyphenyl]anilino)phenyl]benzene-1,3-diamine?
The IUPAC name of 5-phenoxy-1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-phenylanilino)-5-(9-phenylcarbazol-4-yl)oxyphenyl]anilino)phenyl]benzene-1,3-diamine (CID 163835811) is 5-phenoxy-1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-phenylanilino)-5-(9-phenylcarbazol-4-yl)oxyphenyl]anilino)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 5-phenoxy-1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-phenylanilino)-5-(9-phenylcarbazol-4-yl)oxyphenyl]anilino)phenyl]benzene-1,3-diamine?
The canonical SMILES for 5-phenoxy-1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-phenylanilino)-5-(9-phenylcarbazol-4-yl)oxyphenyl]anilino)phenyl]benzene-1,3-diamine is c1ccc(Oc2cc(N(c3ccccc3)c3ccccc3)cc(N(c3ccccc3)c3cccc(N(c4ccccc4)c4cc(Oc5cccc6c5c5ccccc5n6-c5ccccc5)cc(N(c5ccccc5)c5ccccc5)c4)c3)c2)cc1.
What is the InChIKey of 5-phenoxy-1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-phenylanilino)-5-(9-phenylcarbazol-4-yl)oxyphenyl]anilino)phenyl]benzene-1,3-diamine?
The InChIKey is PGMRSEKVGAZQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H57N5O2/c1-9-29-58(30-10-1)79(59-31-11-2-12-32-59)67-52-69(55-72(54-67)84-71-45-23-8-24-46-71)81(62-37-17-5-18-38-62)65-43-27-44-66(51-65)82(63-39-19-6-20-40-63)70-53-68(80(60-33-13-3-14-34-60)61-35-15-4-16-36-61)56-73(57-70)85-77-50-28-49-76-78(77)74-47-25-26-48-75(74)83(76)64-41-21-7-22-42-64/h1-57H.
What are the key properties of 5-phenoxy-1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-phenylanilino)-5-(9-phenylcarbazol-4-yl)oxyphenyl]anilino)phenyl]benzene-1,3-diamine?
5-phenoxy-1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-phenylanilino)-5-(9-phenylcarbazol-4-yl)oxyphenyl]anilino)phenyl]benzene-1,3-diamine has a molecular weight of 1096.35 g/mol, XLogP of 22.25, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenoxy-1-N,1-N,3-N-triphenyl-3-N-[3-(N-[3-(N-phenylanilino)-5-(9-phenylcarbazol-4-yl)oxyphenyl]anilino)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 163835811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).