4-N-(4-phenylphenyl)-1-N,1-N-bis[4-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine

C72H54N4 — CID 59196989

IUPAC4-N-(4-phenylphenyl)-1-N,1-N-bis[4-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine
SMILES[3H]c1cccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(N(c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc([3H])c4)cc3)c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc([3H])c4)cc3)cc2)c1
InChIInChI=1S/C72H54N4/c1-7-19-55(20-8-1)58-31-37-64(38-32-58)73(61-25-13-4-14-26-61)67-43-49-70(50-44-67)76(71-51-45-68(46-52-71)74(62-27-15-5-16-28-62)65-39-33-59(34-40-65)56-21-9-2-10-22-56)72-53-47-69(48-54-72)75(63-29-17-6-18-30-63)66-41-35-60(36-42-66)57-23-11-3-12-24-57/h1-54H/i13T,15T,17T
InChIKeyXLQDBKRGOZWOME-LVNGXNLTSA-N
MW981.28 g/mol
LogP20.57
Rot. Bonds15

About 4-N-(4-phenylphenyl)-1-N,1-N-bis[4-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine

4-N-(4-phenylphenyl)-1-N,1-N-bis[4-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine (PubChem CID 59196989) has the molecular formula C72H54N4 and a molecular weight of 981.28 g/mol. Its IUPAC name is 4-N-(4-phenylphenyl)-1-N,1-N-bis[4-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-phenylphenyl)-1-N,1-N-bis[4-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine
PubChem CID59196989
Molecular FormulaC72H54N4
Molecular Weight981.28 g/mol
Exact Mass980.46
IUPAC Name4-N-(4-phenylphenyl)-1-N,1-N-bis[4-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine
SMILES[3H]c1cccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(N(c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc([3H])c4)cc3)c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc([3H])c4)cc3)cc2)c1
InChIInChI=1S/C72H54N4/c1-7-19-55(20-8-1)58-31-37-64(38-32-58)73(61-25-13-4-14-26-61)67-43-49-70(50-44-67)76(71-51-45-68(46-52-71)74(62-27-15-5-16-28-62)65-39-33-59(34-40-65)56-21-9-2-10-22-56)72-53-47-69(48-54-72)75(63-29-17-6-18-30-63)66-41-35-60(36-42-66)57-23-11-3-12-24-57/h1-54H/i13T,15T,17T
InChIKeyXLQDBKRGOZWOME-LVNGXNLTSA-N
XLogP20.57
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.28
LogP ≤ 520.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-phenylphenyl)-3-tritio-N-[4-(3-tritiophenyl)phenyl]aniline
CID 59196859
N-phenyl-4-(3-tritiophenyl)-N-[4-(3-tritiophenyl)phenyl]aniline
CID 59197011
3-phenyl-N-(4-phenylphenyl)-N-(3-tritiophenyl)aniline
CID 59196961
N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(3-tritiophenyl)anilino)phenoxy]phenyl]-3-tritioaniline
CID 59196824
N-phenyl-4-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 58925038
N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;N,4-diphenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 159598544
N,4-diphenyl-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 160679121
1-N,1-N-diphenyl-4-N-[4-[4-[4-[N-[4-(N-phenylanilino)phenyl]-4-(4-phenylphenyl)anilino]phenyl]phenyl]phenyl]-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 59601029
N,4-diphenyl-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline
CID 158445844
1-N,1-N,4-N-triphenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 59738711
1-N-phenyl-4-N,4-N-bis(4-phenylphenyl)-1-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]anilino]phenyl]phenyl]phenyl]benzene-1,4-diamine
CID 59742279
N-phenyl-4-(4-phenylphenyl)-N-[4-[4-(N-[4-[4-[4-(N-[4-[4-(N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 59510908

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-phenylphenyl)-1-N,1-N-bis[4-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(4-phenylphenyl)-1-N,1-N-bis[4-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine (CID 59196989) is 4-N-(4-phenylphenyl)-1-N,1-N-bis[4-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(4-phenylphenyl)-1-N,1-N-bis[4-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(4-phenylphenyl)-1-N,1-N-bis[4-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine is [3H]c1cccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(N(c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc([3H])c4)cc3)c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc([3H])c4)cc3)cc2)c1.
What is the InChIKey of 4-N-(4-phenylphenyl)-1-N,1-N-bis[4-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine?
The InChIKey is XLQDBKRGOZWOME-LVNGXNLTSA-N. The full InChI is InChI=1S/C72H54N4/c1-7-19-55(20-8-1)58-31-37-64(38-32-58)73(61-25-13-4-14-26-61)67-43-49-70(50-44-67)76(71-51-45-68(46-52-71)74(62-27-15-5-16-28-62)65-39-33-59(34-40-65)56-21-9-2-10-22-56)72-53-47-69(48-54-72)75(63-29-17-6-18-30-63)66-41-35-60(36-42-66)57-23-11-3-12-24-57/h1-54H/i13T,15T,17T.
What are the key properties of 4-N-(4-phenylphenyl)-1-N,1-N-bis[4-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine?
4-N-(4-phenylphenyl)-1-N,1-N-bis[4-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine has a molecular weight of 981.28 g/mol, XLogP of 20.57, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-phenylphenyl)-1-N,1-N-bis[4-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]-4-N-(3-tritiophenyl)benzene-1,4-diamine is sourced from PubChem (CID 59196989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).