N-[3-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-2-phenylaniline

C76H52N2S — CID 167086723

IUPACN-[3-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-2-phenylaniline
SMILESc1ccc(-c2ccccc2-c2cccc(N(c3ccccc3-c3ccccc3)c3ccccc3-c3cccc(N(c4ccc(-c5cccc6c5sc5cc7ccccc7cc56)cc4)c4ccccc4-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C76H52N2S/c1-4-23-53(24-5-1)64-35-12-13-36-65(64)59-31-20-34-63(49-59)78(73-43-18-15-38-67(73)55-27-8-3-9-28-55)74-44-19-16-39-68(74)60-32-21-33-62(50-60)77(72-42-17-14-37-66(72)54-25-6-2-7-26-54)61-47-45-56(46-48-61)69-40-22-41-70-71-51-57-29-10-11-30-58(57)52-75(71)79-76(69)70/h1-52H
InChIKeyVPUHCUMHRWYQIV-UHFFFAOYSA-N
MW1025.33 g/mol
LogP22.15
Rot. Bonds12

About N-[3-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-2-phenylaniline

N-[3-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-2-phenylaniline (PubChem CID 167086723) has the molecular formula C76H52N2S and a molecular weight of 1025.33 g/mol. Its IUPAC name is N-[3-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-2-phenylaniline.

Molecular Properties

Compound NameN-[3-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-2-phenylaniline
PubChem CID167086723
Molecular FormulaC76H52N2S
Molecular Weight1025.33 g/mol
Exact Mass1024.39
IUPAC NameN-[3-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-2-phenylaniline
SMILESc1ccc(-c2ccccc2-c2cccc(N(c3ccccc3-c3ccccc3)c3ccccc3-c3cccc(N(c4ccc(-c5cccc6c5sc5cc7ccccc7cc56)cc4)c4ccccc4-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C76H52N2S/c1-4-23-53(24-5-1)64-35-12-13-36-65(64)59-31-20-34-63(49-59)78(73-43-18-15-38-67(73)55-27-8-3-9-28-55)74-44-19-16-39-68(74)60-32-21-33-62(50-60)77(72-42-17-14-37-66(72)54-25-6-2-7-26-54)61-47-45-56(46-48-61)69-40-22-41-70-71-51-57-29-10-11-30-58(57)52-75(71)79-76(69)70/h1-52H
InChIKeyVPUHCUMHRWYQIV-UHFFFAOYSA-N
XLogP22.15
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.33
LogP ≤ 522.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline
CID 167086686
N-[2-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-3-ylphenyl)-2-phenylaniline
CID 167087118
N-(3-dibenzothiophen-4-ylphenyl)-2-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 168767151
4-N-(3-dibenzothiophen-4-ylphenyl)-4-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,4-diamine
CID 121323913
N-(4-dibenzothiophen-4-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]naphthalen-1-amine
CID 172501487
N-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-4-amine
CID 170272726
N-[3-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 167086291
N-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-1-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167397362
N-(3-dibenzothiophen-3-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)-2-naphthalen-2-ylaniline
CID 168766635
N-[3-[3-[dibenzothiophen-4-yl(naphthalen-1-yl)amino]phenyl]phenyl]-6-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 167086636
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-2-(4-phenylphenyl)aniline
CID 158744842
4-dibenzothiophen-4-yl-N-naphthalen-2-yl-N-[3-[2-[N-naphthalen-2-yl-4-(4-phenylphenyl)anilino]phenyl]phenyl]naphthalen-1-amine
CID 167086388

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-2-phenylaniline?
The IUPAC name of N-[3-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-2-phenylaniline (CID 167086723) is N-[3-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-2-phenylaniline.
What is the SMILES notation for N-[3-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-2-phenylaniline?
The canonical SMILES for N-[3-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-2-phenylaniline is c1ccc(-c2ccccc2-c2cccc(N(c3ccccc3-c3ccccc3)c3ccccc3-c3cccc(N(c4ccc(-c5cccc6c5sc5cc7ccccc7cc56)cc4)c4ccccc4-c4ccccc4)c3)c2)cc1.
What is the InChIKey of N-[3-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-2-phenylaniline?
The InChIKey is VPUHCUMHRWYQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H52N2S/c1-4-23-53(24-5-1)64-35-12-13-36-65(64)59-31-20-34-63(49-59)78(73-43-18-15-38-67(73)55-27-8-3-9-28-55)74-44-19-16-39-68(74)60-32-21-33-62(50-60)77(72-42-17-14-37-66(72)54-25-6-2-7-26-54)61-47-45-56(46-48-61)69-40-22-41-70-71-51-57-29-10-11-30-58(57)52-75(71)79-76(69)70/h1-52H.
What are the key properties of N-[3-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-2-phenylaniline?
N-[3-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-2-phenylaniline has a molecular weight of 1025.33 g/mol, XLogP of 22.15, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-4-ylphenyl)-2-phenylaniline is sourced from PubChem (CID 167086723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).