N-[2-[2-(N-dibenzothiophen-4-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine

C68H44N2S2 — CID 167086859

IUPACN-[2-[2-(N-dibenzothiophen-4-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3-c3ccccc3N(c3cccc(-c4ccc5ccccc5c4)c3)c3cccc4c3sc3ccccc34)c3cccc4c3sc3c5ccccc5ccc43)cc2)cc1
InChIInChI=1S/C68H44N2S2/c1-2-17-45(18-3-1)47-37-40-52(41-38-47)69(64-33-16-29-59-60-42-39-48-20-6-7-24-54(48)66(60)72-68(59)64)61-30-11-8-25-55(61)56-26-9-12-31-62(56)70(63-32-15-28-58-57-27-10-13-34-65(57)71-67(58)63)53-23-14-22-50(44-53)51-36-35-46-19-4-5-21-49(46)43-51/h1-44H
InChIKeySHEXBLKKGQKOLX-UHFFFAOYSA-N
MW953.25 g/mol
LogP20.67
Rot. Bonds9

About N-[2-[2-(N-dibenzothiophen-4-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine

N-[2-[2-(N-dibenzothiophen-4-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine (PubChem CID 167086859) has the molecular formula C68H44N2S2 and a molecular weight of 953.25 g/mol. Its IUPAC name is N-[2-[2-(N-dibenzothiophen-4-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine.

Molecular Properties

Compound NameN-[2-[2-(N-dibenzothiophen-4-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
PubChem CID167086859
Molecular FormulaC68H44N2S2
Molecular Weight953.25 g/mol
Exact Mass952.29
IUPAC NameN-[2-[2-(N-dibenzothiophen-4-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3-c3ccccc3N(c3cccc(-c4ccc5ccccc5c4)c3)c3cccc4c3sc3ccccc34)c3cccc4c3sc3c5ccccc5ccc43)cc2)cc1
InChIInChI=1S/C68H44N2S2/c1-2-17-45(18-3-1)47-37-40-52(41-38-47)69(64-33-16-29-59-60-42-39-48-20-6-7-24-54(48)66(60)72-68(59)64)61-30-11-8-25-55(61)56-26-9-12-31-62(56)70(63-32-15-28-58-57-27-10-13-34-65(57)71-67(58)63)53-23-14-22-50(44-53)51-36-35-46-19-4-5-21-49(46)43-51/h1-44H
InChIKeySHEXBLKKGQKOLX-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

N-[2-[2-(4-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 167086408
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-naphthalen-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 172500806
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
N-[2-[3-[N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 167087052
N-(4-phenanthren-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 172502003
N-[3-[3-[dibenzothiophen-4-yl(naphthalen-1-yl)amino]phenyl]phenyl]-6-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 167086636
N-[4-(8-phenylnaphthalen-2-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 176590511
N-(4-naphthalen-1-ylphenyl)-N-[3-(5-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605660
2-dibenzothiophen-4-yl-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 167325271
N-(3-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167396570

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(N-dibenzothiophen-4-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine?
The IUPAC name of 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) is N-[2-[2-(N-dibenzothiophen-4-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine.
What is the SMILES notation for N-[2-[2-(N-dibenzothiophen-4-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine?
The canonical SMILES for N-[2-[2-(N-dibenzothiophen-4-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine is c1ccc(-c2ccc(N(c3ccccc3-c3ccccc3N(c3cccc(-c4ccc5ccccc5c4)c3)c3cccc4c3sc3ccccc34)c3cccc4c3sc3c5ccccc5ccc43)cc2)cc1.
What is the InChIKey of N-[2-[2-(N-dibenzothiophen-4-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine?
The InChIKey is SHEXBLKKGQKOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H44N2S2/c1-2-17-45(18-3-1)47-37-40-52(41-38-47)69(64-33-16-29-59-60-42-39-48-20-6-7-24-54(48)66(60)72-68(59)64)61-30-11-8-25-55(61)56-26-9-12-31-62(56)70(63-32-15-28-58-57-27-10-13-34-65(57)71-67(58)63)53-23-14-22-50(44-53)51-36-35-46-19-4-5-21-49(46)43-51/h1-44H.
What are the key properties of N-[2-[2-(N-dibenzothiophen-4-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine?
N-[2-[2-(N-dibenzothiophen-4-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-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-[2-(N-dibenzothiophen-4-yl-3-naphthalen-2-ylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine is sourced from PubChem (CID 167086859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).