N-anthracen-9-yl-5-[5-(N-anthracen-9-ylanilino)-3-phenylthiophen-2-yl]-N,4-diphenylthiophen-2-amine

C60H40N2S2 — CID 101133579

IUPACN-anthracen-9-yl-5-[5-(N-anthracen-9-ylanilino)-3-phenylthiophen-2-yl]-N,4-diphenylthiophen-2-amine
SMILESc1ccc(-c2cc(N(c3ccccc3)c3c4ccccc4cc4ccccc34)sc2-c2sc(N(c3ccccc3)c3c4ccccc4cc4ccccc34)cc2-c2ccccc2)cc1
InChIInChI=1S/C60H40N2S2/c1-5-21-41(22-6-1)53-39-55(61(47-29-9-3-10-30-47)57-49-33-17-13-25-43(49)37-44-26-14-18-34-50(44)57)63-59(53)60-54(42-23-7-2-8-24-42)40-56(64-60)62(48-31-11-4-12-32-48)58-51-35-19-15-27-45(51)38-46-28-16-20-36-52(46)58/h1-40H
InChIKeyGDUHPUXAHCFPQT-UHFFFAOYSA-N
MW853.13 g/mol
LogP18.36
Rot. Bonds9

About N-anthracen-9-yl-5-[5-(N-anthracen-9-ylanilino)-3-phenylthiophen-2-yl]-N,4-diphenylthiophen-2-amine

N-anthracen-9-yl-5-[5-(N-anthracen-9-ylanilino)-3-phenylthiophen-2-yl]-N,4-diphenylthiophen-2-amine (PubChem CID 101133579) has the molecular formula C60H40N2S2 and a molecular weight of 853.13 g/mol. Its IUPAC name is N-anthracen-9-yl-5-[5-(N-anthracen-9-ylanilino)-3-phenylthiophen-2-yl]-N,4-diphenylthiophen-2-amine.

Molecular Properties

Compound NameN-anthracen-9-yl-5-[5-(N-anthracen-9-ylanilino)-3-phenylthiophen-2-yl]-N,4-diphenylthiophen-2-amine
PubChem CID101133579
Molecular FormulaC60H40N2S2
Molecular Weight853.13 g/mol
Exact Mass852.26
IUPAC NameN-anthracen-9-yl-5-[5-(N-anthracen-9-ylanilino)-3-phenylthiophen-2-yl]-N,4-diphenylthiophen-2-amine
SMILESc1ccc(-c2cc(N(c3ccccc3)c3c4ccccc4cc4ccccc34)sc2-c2sc(N(c3ccccc3)c3c4ccccc4cc4ccccc34)cc2-c2ccccc2)cc1
InChIInChI=1S/C60H40N2S2/c1-5-21-41(22-6-1)53-39-55(61(47-29-9-3-10-30-47)57-49-33-17-13-25-43(49)37-44-26-14-18-34-50(44)57)63-59(53)60-54(42-23-7-2-8-24-42)40-56(64-60)62(48-31-11-4-12-32-48)58-51-35-19-15-27-45(51)38-46-28-16-20-36-52(46)58/h1-40H
InChIKeyGDUHPUXAHCFPQT-UHFFFAOYSA-N
XLogP18.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.13
LogP ≤ 518.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-N-(2-phenylphenyl)anthracen-9-amine
CID 22630557
N-[4-[4-(N-anthracen-9-ylanilino)phenyl]phenyl]-N-phenylanthracen-9-amine;N-[4-[4-[4-(N-anthracen-1-ylanilino)phenyl]phenyl]phenyl]-N-phenylanthracen-1-amine
CID 162182547
N,N,4-triphenylnaphthalen-2-amine
CID 138623110
N-[4-[4-(N-anthracen-9-ylanilino)phenyl]phenyl]-N-phenylanthracen-9-amine;1-N,5-N-dinaphthalen-1-yl-1-N,5-N-diphenylnaphthalene-1,5-diamine
CID 159472153
N-[4-[(E)-2-[4-(N-anthracen-9-ylanilino)phenyl]ethenyl]phenyl]-N-phenylanthracen-9-amine
CID 59398958
1-N-anthracen-9-yl-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine
CID 59431779
N-methyl-N-phenylanthracen-9-amine
CID 22944738
N-(3-methylphenyl)-N-phenylanthracen-9-amine
CID 22976643
1-N,2-N-di(anthracen-1-yl)-1-N,2-N-diphenyl-3-(4-phenylphenyl)benzene-1,2-diamine
CID 18680487
[3-(N-anthracen-9-ylanilino)phenyl]methanol
CID 139983979
N-methyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anthracen-9-amine;N-methyl-3-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;N-methyl-4-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 158086380
N,N-diphenyl-4-[4-[11-[4-[4-(N-phenylanilino)phenyl]phenyl]chrysen-5-yl]phenyl]aniline
CID 59987791

Frequently Asked Questions

What is the IUPAC name of N-anthracen-9-yl-5-[5-(N-anthracen-9-ylanilino)-3-phenylthiophen-2-yl]-N,4-diphenylthiophen-2-amine?
The IUPAC name of N-anthracen-9-yl-5-[5-(N-anthracen-9-ylanilino)-3-phenylthiophen-2-yl]-N,4-diphenylthiophen-2-amine (CID 101133579) is N-anthracen-9-yl-5-[5-(N-anthracen-9-ylanilino)-3-phenylthiophen-2-yl]-N,4-diphenylthiophen-2-amine.
What is the SMILES notation for N-anthracen-9-yl-5-[5-(N-anthracen-9-ylanilino)-3-phenylthiophen-2-yl]-N,4-diphenylthiophen-2-amine?
The canonical SMILES for N-anthracen-9-yl-5-[5-(N-anthracen-9-ylanilino)-3-phenylthiophen-2-yl]-N,4-diphenylthiophen-2-amine is c1ccc(-c2cc(N(c3ccccc3)c3c4ccccc4cc4ccccc34)sc2-c2sc(N(c3ccccc3)c3c4ccccc4cc4ccccc34)cc2-c2ccccc2)cc1.
What is the InChIKey of N-anthracen-9-yl-5-[5-(N-anthracen-9-ylanilino)-3-phenylthiophen-2-yl]-N,4-diphenylthiophen-2-amine?
The InChIKey is GDUHPUXAHCFPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2S2/c1-5-21-41(22-6-1)53-39-55(61(47-29-9-3-10-30-47)57-49-33-17-13-25-43(49)37-44-26-14-18-34-50(44)57)63-59(53)60-54(42-23-7-2-8-24-42)40-56(64-60)62(48-31-11-4-12-32-48)58-51-35-19-15-27-45(51)38-46-28-16-20-36-52(46)58/h1-40H.
What are the key properties of N-anthracen-9-yl-5-[5-(N-anthracen-9-ylanilino)-3-phenylthiophen-2-yl]-N,4-diphenylthiophen-2-amine?
N-anthracen-9-yl-5-[5-(N-anthracen-9-ylanilino)-3-phenylthiophen-2-yl]-N,4-diphenylthiophen-2-amine has a molecular weight of 853.13 g/mol, XLogP of 18.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-anthracen-9-yl-5-[5-(N-anthracen-9-ylanilino)-3-phenylthiophen-2-yl]-N,4-diphenylthiophen-2-amine is sourced from PubChem (CID 101133579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).