N-[2-[3-(N-dibenzothiophen-3-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-9-amine

C68H44N2S2 — CID 167086451

IUPACN-[2-[3-(N-dibenzothiophen-3-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-9-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)sc3c5ccccc5ccc43)c3ccccc3-c3cccc(N(c4cccc(-c5ccc6ccccc6c5)c4)c4ccc5c(c4)sc4ccccc45)c3)cc2)cc1
InChIInChI=1S/C68H44N2S2/c1-2-14-45(15-3-1)47-30-33-53(34-31-47)70(57-36-39-62-63-37-32-48-17-6-7-24-59(48)68(63)72-67(62)44-57)64-26-10-8-23-58(64)52-20-13-22-55(42-52)69(56-35-38-61-60-25-9-11-27-65(60)71-66(61)43-56)54-21-12-19-50(41-54)51-29-28-46-16-4-5-18-49(46)40-51/h1-44H
InChIKeyZNPJYCRVHFUHRN-UHFFFAOYSA-N
MW953.25 g/mol
LogP20.67
Rot. Bonds9

About N-[2-[3-(N-dibenzothiophen-3-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-9-amine

N-[2-[3-(N-dibenzothiophen-3-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-9-amine (PubChem CID 167086451) has the molecular formula C68H44N2S2 and a molecular weight of 953.25 g/mol. Its IUPAC name is N-[2-[3-(N-dibenzothiophen-3-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-9-amine.

Molecular Properties

Compound NameN-[2-[3-(N-dibenzothiophen-3-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-9-amine
PubChem CID167086451
Molecular FormulaC68H44N2S2
Molecular Weight953.25 g/mol
Exact Mass952.29
IUPAC NameN-[2-[3-(N-dibenzothiophen-3-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-9-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)sc3c5ccccc5ccc43)c3ccccc3-c3cccc(N(c4cccc(-c5ccc6ccccc6c5)c4)c4ccc5c(c4)sc4ccccc45)c3)cc2)cc1
InChIInChI=1S/C68H44N2S2/c1-2-14-45(15-3-1)47-30-33-53(34-31-47)70(57-36-39-62-63-37-32-48-17-6-7-24-59(48)68(63)72-67(62)44-57)64-26-10-8-23-58(64)52-20-13-22-55(42-52)69(56-35-38-61-60-25-9-11-27-65(60)71-66(61)43-56)54-21-12-19-50(41-54)51-29-28-46-16-4-5-18-49(46)40-51/h1-44H
InChIKeyZNPJYCRVHFUHRN-UHFFFAOYSA-N
XLogP20.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.25
LogP ≤ 520.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-dibenzothiophen-3-yl-N-(4-dibenzothiophen-3-ylphenyl)-N-[3-(2-naphthalen-2-ylphenyl)phenyl]aniline
CID 167326431
N-[2-[2-(N-dibenzothiophen-4-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
CID 167086859
N-[2-[3-[N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 167087052
N-(3-dibenzothiophen-3-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)-2-naphthalen-2-ylaniline
CID 168766635
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
2-dibenzothiophen-3-yl-N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(3-naphthalen-2-ylphenyl)aniline
CID 168766751
2-dibenzothiophen-2-yl-N-(4-dibenzothiophen-3-ylphenyl)-N-[3-(4-naphthalen-2-ylphenyl)phenyl]aniline
CID 167325263
N-(3-dibenzothiophen-2-ylphenyl)-N-(2-naphthalen-2-ylphenyl)dibenzothiophen-3-amine
CID 168766924
N-[2-[2-(N-dibenzothiophen-1-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 167086900
N-[2-[2-[N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 167086407
N-(3-dibenzothiophen-3-ylphenyl)-2-naphthalen-2-yl-N-(3-naphthalen-1-ylphenyl)aniline
CID 168767557
N,N-bis(3-dibenzothiophen-4-ylphenyl)-3-phenylaniline;N-(4-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)naphthalen-2-amine;N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-1-ylphenyl)naphthalen-1-amine;3-dibenzothiophen-4-yl-N-phenyl-N-(4-phenylphenyl)aniline;N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine;7-dibenzothiophen-4-yl-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 161495248

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(N-dibenzothiophen-3-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-9-amine?
The IUPAC name of N-[2-[3-(N-dibenzothiophen-3-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-9-amine (CID 167086451) is N-[2-[3-(N-dibenzothiophen-3-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-9-amine.
What is the SMILES notation for N-[2-[3-(N-dibenzothiophen-3-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-9-amine?
The canonical SMILES for N-[2-[3-(N-dibenzothiophen-3-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-9-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)sc3c5ccccc5ccc43)c3ccccc3-c3cccc(N(c4cccc(-c5ccc6ccccc6c5)c4)c4ccc5c(c4)sc4ccccc45)c3)cc2)cc1.
What is the InChIKey of N-[2-[3-(N-dibenzothiophen-3-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-9-amine?
The InChIKey is ZNPJYCRVHFUHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H44N2S2/c1-2-14-45(15-3-1)47-30-33-53(34-31-47)70(57-36-39-62-63-37-32-48-17-6-7-24-59(48)68(63)72-67(62)44-57)64-26-10-8-23-58(64)52-20-13-22-55(42-52)69(56-35-38-61-60-25-9-11-27-65(60)71-66(61)43-56)54-21-12-19-50(41-54)51-29-28-46-16-4-5-18-49(46)40-51/h1-44H.
What are the key properties of N-[2-[3-(N-dibenzothiophen-3-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-9-amine?
N-[2-[3-(N-dibenzothiophen-3-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-9-amine has a molecular weight of 953.25 g/mol, XLogP of 20.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(N-dibenzothiophen-3-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-9-amine is sourced from PubChem (CID 167086451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).