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

C76H52N2S — CID 167087118

IUPACN-[2-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-3-ylphenyl)-2-phenylaniline
SMILESc1ccc(-c2ccccc2-c2cccc(N(c3ccccc3-c3ccccc3)c3ccccc3-c3ccccc3N(c3ccc(-c4ccc5c(c4)sc4cc6ccccc6cc45)cc3)c3ccccc3-c3ccccc3)c2)cc1
InChIInChI=1S/C76H52N2S/c1-4-23-54(24-5-1)63-33-12-13-34-64(63)60-31-22-32-62(49-60)78(72-40-19-15-36-66(72)56-27-8-3-9-28-56)74-42-21-17-38-68(74)67-37-16-20-41-73(67)77(71-39-18-14-35-65(71)55-25-6-2-7-26-55)61-46-43-53(44-47-61)59-45-48-69-70-50-57-29-10-11-30-58(57)51-76(70)79-75(69)52-59/h1-52H
InChIKeyOKVABODLZFSYNE-UHFFFAOYSA-N
MW1025.33 g/mol
LogP22.15
Rot. Bonds12

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

N-[2-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-3-ylphenyl)-2-phenylaniline (PubChem CID 167087118) has the molecular formula C76H52N2S and a molecular weight of 1025.33 g/mol. Its IUPAC name is N-[2-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-3-ylphenyl)-2-phenylaniline.

Molecular Properties

Compound NameN-[2-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-3-ylphenyl)-2-phenylaniline
PubChem CID167087118
Molecular FormulaC76H52N2S
Molecular Weight1025.33 g/mol
Exact Mass1024.39
IUPAC NameN-[2-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-3-ylphenyl)-2-phenylaniline
SMILESc1ccc(-c2ccccc2-c2cccc(N(c3ccccc3-c3ccccc3)c3ccccc3-c3ccccc3N(c3ccc(-c4ccc5c(c4)sc4cc6ccccc6cc45)cc3)c3ccccc3-c3ccccc3)c2)cc1
InChIInChI=1S/C76H52N2S/c1-4-23-54(24-5-1)63-33-12-13-34-64(63)60-31-22-32-62(49-60)78(72-40-19-15-36-66(72)56-27-8-3-9-28-56)74-42-21-17-38-68(74)67-37-16-20-41-73(67)77(71-39-18-14-35-65(71)55-25-6-2-7-26-55)61-46-43-53(44-47-61)59-45-48-69-70-50-57-29-10-11-30-58(57)51-76(70)79-75(69)52-59/h1-52H
InChIKeyOKVABODLZFSYNE-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

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
2-dibenzothiophen-3-yl-N-(4-dibenzothiophen-3-ylphenyl)-N-[3-(2-naphthalen-2-ylphenyl)phenyl]aniline
CID 167326431
2-dibenzothiophen-3-yl-N-[3-(4-naphthalen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 167325670
2-dibenzothiophen-3-yl-N-[3-(2-naphthalen-1-ylphenyl)phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 167326186
2-dibenzothiophen-3-yl-N-(4-dibenzothiophen-3-ylphenyl)-N-[3-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 167326325
N-(4-dibenzothiophen-2-ylphenyl)-N-(3-naphthalen-2-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501643
2-dibenzothiophen-2-yl-N-(4-dibenzothiophen-3-ylphenyl)-N-[3-(4-naphthalen-2-ylphenyl)phenyl]aniline
CID 167325263
2-dibenzothiophen-3-yl-N-[3-(3-naphthalen-1-ylphenyl)phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 167326227
N-(3-dibenzothiophen-3-ylphenyl)-2-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 168766637
N-(4-dibenzothiophen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]naphthalen-1-amine
CID 172501553
N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzothiol-3-amine
CID 170272717
N-(3-naphthalen-1-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-3-amine
CID 172502469

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-3-ylphenyl)-2-phenylaniline?
The IUPAC name of 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) is N-[2-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-3-ylphenyl)-2-phenylaniline.
What is the SMILES notation for N-[2-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-3-ylphenyl)-2-phenylaniline?
The canonical SMILES for N-[2-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-3-ylphenyl)-2-phenylaniline is c1ccc(-c2ccccc2-c2cccc(N(c3ccccc3-c3ccccc3)c3ccccc3-c3ccccc3N(c3ccc(-c4ccc5c(c4)sc4cc6ccccc6cc45)cc3)c3ccccc3-c3ccccc3)c2)cc1.
What is the InChIKey of N-[2-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-3-ylphenyl)-2-phenylaniline?
The InChIKey is OKVABODLZFSYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H52N2S/c1-4-23-54(24-5-1)63-33-12-13-34-64(63)60-31-22-32-62(49-60)78(72-40-19-15-36-66(72)56-27-8-3-9-28-56)74-42-21-17-38-68(74)67-37-16-20-41-73(67)77(71-39-18-14-35-65(71)55-25-6-2-7-26-55)61-46-43-53(44-47-61)59-45-48-69-70-50-57-29-10-11-30-58(57)51-76(70)79-75(69)52-59/h1-52H.
What are the key properties of N-[2-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-3-ylphenyl)-2-phenylaniline?
N-[2-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-3-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-[2-[2-[N,3-bis(2-phenylphenyl)anilino]phenyl]phenyl]-N-(4-naphtho[2,3-b][1]benzothiol-3-ylphenyl)-2-phenylaniline is sourced from PubChem (CID 167087118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).