N-[3-[3,5-bis[3-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)-3-tritioaniline

C78H57N3 — CID 59196957

IUPACN-[3-[3,5-bis[3-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)-3-tritioaniline
SMILES[3H]c1cccc(N(c2ccc(-c3ccccc3)cc2)c2cccc(-c3cc(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5cccc([3H])c5)c4)cc(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5cccc([3H])c5)c4)c3)c2)c1
InChIInChI=1S/C78H57N3/c1-7-22-58(23-8-1)61-40-46-73(47-41-61)79(70-31-13-4-14-32-70)76-37-19-28-64(55-76)67-52-68(65-29-20-38-77(56-65)80(71-33-15-5-16-34-71)74-48-42-62(43-49-74)59-24-9-2-10-25-59)54-69(53-67)66-30-21-39-78(57-66)81(72-35-17-6-18-36-72)75-50-44-63(45-51-75)60-26-11-3-12-27-60/h1-57H/i13T,15T,17T
InChIKeyJKQQKWOJLZUJIT-LVNGXNLTSA-N
MW1042.36 g/mol
LogP22.10
Rot. Bonds15

About N-[3-[3,5-bis[3-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)-3-tritioaniline

N-[3-[3,5-bis[3-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)-3-tritioaniline (PubChem CID 59196957) has the molecular formula C78H57N3 and a molecular weight of 1042.36 g/mol. Its IUPAC name is N-[3-[3,5-bis[3-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)-3-tritioaniline.

Molecular Properties

Compound NameN-[3-[3,5-bis[3-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)-3-tritioaniline
PubChem CID59196957
Molecular FormulaC78H57N3
Molecular Weight1042.36 g/mol
Exact Mass1041.48
IUPAC NameN-[3-[3,5-bis[3-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)-3-tritioaniline
SMILES[3H]c1cccc(N(c2ccc(-c3ccccc3)cc2)c2cccc(-c3cc(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5cccc([3H])c5)c4)cc(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5cccc([3H])c5)c4)c3)c2)c1
InChIInChI=1S/C78H57N3/c1-7-22-58(23-8-1)61-40-46-73(47-41-61)79(70-31-13-4-14-32-70)76-37-19-28-64(55-76)67-52-68(65-29-20-38-77(56-65)80(71-33-15-5-16-34-71)74-48-42-62(43-49-74)59-24-9-2-10-25-59)54-69(53-67)66-30-21-39-78(57-66)81(72-35-17-6-18-36-72)75-50-44-63(45-51-75)60-26-11-3-12-27-60/h1-57H/i13T,15T,17T
InChIKeyJKQQKWOJLZUJIT-LVNGXNLTSA-N
XLogP22.10
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.36
LogP ≤ 522.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[3,5-bis[3-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)-3-tritioaniline;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;N-phenyl-3-tritio-N-[4-[4-[N-(3-tritiophenyl)-4-[4-(N-(3-tritiophenyl)anilino)phenyl]anilino]phenyl]phenyl]aniline
CID 159667665
3-[3,5-bis[3-(N-[4-(3-tritiophenyl)phenyl]anilino)phenyl]phenyl]-N-phenyl-N-[4-(3-tritiophenyl)phenyl]aniline;1-N-phenyl-1-N-[4-(3-tritiophenyl)phenyl]-4-N,4-N-bis[4-(N-[4-(3-tritiophenyl)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 159489320
3-phenyl-N-(4-phenylphenyl)-N-(3-tritiophenyl)aniline
CID 59196961
N,N-diphenyl-3-[3-[3-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 118689272
3-[4-(N-phenylanilino)phenyl]-N-[4-[3-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 126502501
N,N-diphenyl-3-[4-[3-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline;N,N-diphenyl-3-[4-[3-(N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]aniline;N-phenyl-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[3-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;N-phenyl-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 159305688
N,3-diphenyl-N-[4-[4-(N-[4-[4-(N-[4-[4-(N-(3-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 22013506
N,3-diphenyl-N-[4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 59090384
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
N,N-diphenylaniline;N,4-diphenyl-N-(4-phenylphenyl)aniline;ethane;3-phenyl-N,N-bis(3-phenylphenyl)aniline;4-phenyl-N,N-bis(4-phenylphenyl)aniline;N,N,4-triphenylaniline;N,3,5-triphenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 159185873
N-(4-phenylphenyl)-3-tritio-N-[4-(3-tritiophenyl)phenyl]aniline
CID 59196859
N-[4-[4-(N-[4-(3,5-diphenylphenyl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline;3,5-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-[4-(3-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline;4-phenyl-N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-(4-phenyl-N-[4-(3-phenylphenyl)phenyl]anilino)phenyl]phenyl]aniline
CID 161155086

Frequently Asked Questions

What is the IUPAC name of N-[3-[3,5-bis[3-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)-3-tritioaniline?
The IUPAC name of N-[3-[3,5-bis[3-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)-3-tritioaniline (CID 59196957) is N-[3-[3,5-bis[3-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)-3-tritioaniline.
What is the SMILES notation for N-[3-[3,5-bis[3-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)-3-tritioaniline?
The canonical SMILES for N-[3-[3,5-bis[3-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)-3-tritioaniline is [3H]c1cccc(N(c2ccc(-c3ccccc3)cc2)c2cccc(-c3cc(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5cccc([3H])c5)c4)cc(-c4cccc(N(c5ccc(-c6ccccc6)cc5)c5cccc([3H])c5)c4)c3)c2)c1.
What is the InChIKey of N-[3-[3,5-bis[3-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)-3-tritioaniline?
The InChIKey is JKQQKWOJLZUJIT-LVNGXNLTSA-N. The full InChI is InChI=1S/C78H57N3/c1-7-22-58(23-8-1)61-40-46-73(47-41-61)79(70-31-13-4-14-32-70)76-37-19-28-64(55-76)67-52-68(65-29-20-38-77(56-65)80(71-33-15-5-16-34-71)74-48-42-62(43-49-74)59-24-9-2-10-25-59)54-69(53-67)66-30-21-39-78(57-66)81(72-35-17-6-18-36-72)75-50-44-63(45-51-75)60-26-11-3-12-27-60/h1-57H/i13T,15T,17T.
What are the key properties of N-[3-[3,5-bis[3-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)-3-tritioaniline?
N-[3-[3,5-bis[3-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)-3-tritioaniline has a molecular weight of 1042.36 g/mol, XLogP of 22.10, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,5-bis[3-(4-phenyl-N-(3-tritiophenyl)anilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)-3-tritioaniline is sourced from PubChem (CID 59196957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).