5-[12-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]chrysen-6-yl]-N,N-bis(4-methylphenyl)thiophen-2-amine

C54H42N2S2 — CID 20730569

IUPAC5-[12-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]chrysen-6-yl]-N,N-bis(4-methylphenyl)thiophen-2-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c5ccccc5c(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)s5)cc4c4ccccc34)s2)cc1
InChIInChI=1S/C54H42N2S2/c1-35-13-21-39(22-14-35)55(40-23-15-36(2)16-24-40)53-31-29-51(57-53)49-33-47-44-10-6-8-12-46(44)50(34-48(47)43-9-5-7-11-45(43)49)52-30-32-54(58-52)56(41-25-17-37(3)18-26-41)42-27-19-38(4)20-28-42/h5-34H,1-4H3
InChIKeyLGYABTKQVKSKBS-UHFFFAOYSA-N
MW783.08 g/mol
LogP16.78
Rot. Bonds8

About 5-[12-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]chrysen-6-yl]-N,N-bis(4-methylphenyl)thiophen-2-amine

5-[12-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]chrysen-6-yl]-N,N-bis(4-methylphenyl)thiophen-2-amine (PubChem CID 20730569) has the molecular formula C54H42N2S2 and a molecular weight of 783.08 g/mol. Its IUPAC name is 5-[12-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]chrysen-6-yl]-N,N-bis(4-methylphenyl)thiophen-2-amine.

Molecular Properties

Compound Name5-[12-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]chrysen-6-yl]-N,N-bis(4-methylphenyl)thiophen-2-amine
PubChem CID20730569
Molecular FormulaC54H42N2S2
Molecular Weight783.08 g/mol
Exact Mass782.28
IUPAC Name5-[12-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]chrysen-6-yl]-N,N-bis(4-methylphenyl)thiophen-2-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c5ccccc5c(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)s5)cc4c4ccccc34)s2)cc1
InChIInChI=1S/C54H42N2S2/c1-35-13-21-39(22-14-35)55(40-23-15-36(2)16-24-40)53-31-29-51(57-53)49-33-47-44-10-6-8-12-46(44)50(34-48(47)43-9-5-7-11-45(43)49)52-30-32-54(58-52)56(41-25-17-37(3)18-26-41)42-27-19-38(4)20-28-42/h5-34H,1-4H3
InChIKeyLGYABTKQVKSKBS-UHFFFAOYSA-N
XLogP16.78
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.08
LogP ≤ 516.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[2,5-bis[4-(dimethylamino)phenyl]thiophen-3-yl]disulfanyl]-5-[4-(dimethylamino)phenyl]thiophen-2-yl]-N,N-dimethylaniline
CID 10842490
4-methyl-N-[4-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-N-(4-methylphenyl)aniline
CID 18513253
2-{4-[Bis(4-methylphenyl)amino]phenyl}-5-(dimesitylboryl) thiophene
CID 23569586
Tris(4-(5-phenylthiophen-2-yl)phenyl)amine
CID 59601002
4,4'-(thiophene-2,5-diyl)bis(N,N-diphenylaniline)
CID 89965789
2-{4-[Bis-(9,9dimethylfluoren-2-yl)amino]phenyl}-2'dimesitylboryl-5,5'-bithiophene
CID 101174918
4,4'-([2,2'-bithiophene]-5,5'-diyl)bis(N,N-diphenylaniline)
CID 102106055
1-N,5-N-di(dibenzothiophen-4-yl)-1-N,5-N-diphenylpyrene-1,5-diamine
CID 129062239
2,3,4,5,6-pentadeuterio-N-[4-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]aniline
CID 129086273
N-naphthalen-2-yl-N-[4-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]phenyl]phenanthren-2-amine
CID 129256072
4-cyclohexa-1,3-dien-1-yl-N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 129309435
1-N,4-N-bis(3-dibenzothiophen-4-ylphenyl)-1-N,4-N-diphenylnaphthalene-1,4-diamine
CID 134222679

Frequently Asked Questions

What is the IUPAC name of 5-[12-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]chrysen-6-yl]-N,N-bis(4-methylphenyl)thiophen-2-amine?
The IUPAC name of 5-[12-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]chrysen-6-yl]-N,N-bis(4-methylphenyl)thiophen-2-amine (CID 20730569) is 5-[12-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]chrysen-6-yl]-N,N-bis(4-methylphenyl)thiophen-2-amine.
What is the SMILES notation for 5-[12-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]chrysen-6-yl]-N,N-bis(4-methylphenyl)thiophen-2-amine?
The canonical SMILES for 5-[12-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]chrysen-6-yl]-N,N-bis(4-methylphenyl)thiophen-2-amine is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3cc4c5ccccc5c(-c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)s5)cc4c4ccccc34)s2)cc1.
What is the InChIKey of 5-[12-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]chrysen-6-yl]-N,N-bis(4-methylphenyl)thiophen-2-amine?
The InChIKey is LGYABTKQVKSKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N2S2/c1-35-13-21-39(22-14-35)55(40-23-15-36(2)16-24-40)53-31-29-51(57-53)49-33-47-44-10-6-8-12-46(44)50(34-48(47)43-9-5-7-11-45(43)49)52-30-32-54(58-52)56(41-25-17-37(3)18-26-41)42-27-19-38(4)20-28-42/h5-34H,1-4H3.
What are the key properties of 5-[12-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]chrysen-6-yl]-N,N-bis(4-methylphenyl)thiophen-2-amine?
5-[12-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]chrysen-6-yl]-N,N-bis(4-methylphenyl)thiophen-2-amine has a molecular weight of 783.08 g/mol, XLogP of 16.78, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[12-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]chrysen-6-yl]-N,N-bis(4-methylphenyl)thiophen-2-amine is sourced from PubChem (CID 20730569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).