N-(4-ethenylphenyl)-5-[4-[5-(4-ethenyl-N-(4-phenylphenyl)anilino)thiophen-2-yl]-2,5-dioctoxyphenyl]-N-(4-phenylphenyl)thiophen-2-amine

C70H72N2O2S2 — CID 118302713

IUPACN-(4-ethenylphenyl)-5-[4-[5-(4-ethenyl-N-(4-phenylphenyl)anilino)thiophen-2-yl]-2,5-dioctoxyphenyl]-N-(4-phenylphenyl)thiophen-2-amine
SMILESC=Cc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cc(OCCCCCCCC)c(-c4ccc(N(c5ccc(C=C)cc5)c5ccc(-c6ccccc6)cc5)s4)cc3OCCCCCCCC)s2)cc1
InChIInChI=1S/C70H72N2O2S2/c1-5-9-11-13-15-23-49-73-65-51-64(68-46-48-70(76-68)72(60-39-31-54(8-4)32-40-60)62-43-35-58(36-44-62)56-27-21-18-22-28-56)66(74-50-24-16-14-12-10-6-2)52-63(65)67-45-47-69(75-67)71(59-37-29-53(7-3)30-38-59)61-41-33-57(34-42-61)55-25-19-17-20-26-55/h7-8,17-22,25-48,51-52H,3-6,9-16,23-24,49-50H2,1-2H3
InChIKeyOMLNZBYAINBOKC-UHFFFAOYSA-N
MW1037.49 g/mol
LogP22.18
Rot. Bonds28

About N-(4-ethenylphenyl)-5-[4-[5-(4-ethenyl-N-(4-phenylphenyl)anilino)thiophen-2-yl]-2,5-dioctoxyphenyl]-N-(4-phenylphenyl)thiophen-2-amine

N-(4-ethenylphenyl)-5-[4-[5-(4-ethenyl-N-(4-phenylphenyl)anilino)thiophen-2-yl]-2,5-dioctoxyphenyl]-N-(4-phenylphenyl)thiophen-2-amine (PubChem CID 118302713) has the molecular formula C70H72N2O2S2 and a molecular weight of 1037.49 g/mol. Its IUPAC name is N-(4-ethenylphenyl)-5-[4-[5-(4-ethenyl-N-(4-phenylphenyl)anilino)thiophen-2-yl]-2,5-dioctoxyphenyl]-N-(4-phenylphenyl)thiophen-2-amine.

Molecular Properties

Compound NameN-(4-ethenylphenyl)-5-[4-[5-(4-ethenyl-N-(4-phenylphenyl)anilino)thiophen-2-yl]-2,5-dioctoxyphenyl]-N-(4-phenylphenyl)thiophen-2-amine
PubChem CID118302713
Molecular FormulaC70H72N2O2S2
Molecular Weight1037.49 g/mol
Exact Mass1036.50
IUPAC NameN-(4-ethenylphenyl)-5-[4-[5-(4-ethenyl-N-(4-phenylphenyl)anilino)thiophen-2-yl]-2,5-dioctoxyphenyl]-N-(4-phenylphenyl)thiophen-2-amine
SMILESC=Cc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cc(OCCCCCCCC)c(-c4ccc(N(c5ccc(C=C)cc5)c5ccc(-c6ccccc6)cc5)s4)cc3OCCCCCCCC)s2)cc1
InChIInChI=1S/C70H72N2O2S2/c1-5-9-11-13-15-23-49-73-65-51-64(68-46-48-70(76-68)72(60-39-31-54(8-4)32-40-60)62-43-35-58(36-44-62)56-27-21-18-22-28-56)66(74-50-24-16-14-12-10-6-2)52-63(65)67-45-47-69(75-67)71(59-37-29-53(7-3)30-38-59)61-41-33-57(34-42-61)55-25-19-17-20-26-55/h7-8,17-22,25-48,51-52H,3-6,9-16,23-24,49-50H2,1-2H3
InChIKeyOMLNZBYAINBOKC-UHFFFAOYSA-N
XLogP22.18
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.49
LogP ≤ 522.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(4-ethenylphenyl)-5-[4-[5-(4-ethenyl-N-(4-phenylphenyl)anilino)thiophen-2-yl]-2,5-dioctoxyphenyl]-N-(4-phenylphenyl)thiophen-2-amine with MolForge

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Related Compounds

N-[4-[4-[4-[4-(N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]anilino)phenyl]phenyl]phenyl]phenyl]-4-[4-(N-[4-[4-[4-[4-(N-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]anilino)phenyl]phenyl]phenyl]phenyl]anilino)-2-hexylphenyl]-3-hexyl-N-phenylaniline
CID 139426917
4-ethenyl-N,N-diphenylaniline;4-ethenyl-N-phenyl-N-(4-phenylphenyl)aniline
CID 162186031
5-[4-[1-[(N-[4-(dimethoxymethyl)phenyl]anilino)methylsulfanyl]prop-1-enyl]-2,5-dioctoxyphenyl]-N-[4-(1,3-dioxolan-2-yl)phenyl]-N-(4-prop-1-en-2-ylphenyl)thiophen-2-amine
CID 123957235
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868
N-ethenyl-4-(4-icosoxyphenyl)-N-phenylaniline
CID 141326120
N,N-dimethyl-4-[3-(2-octoxyphenyl)phenyl]aniline
CID 174500823
1-ethenyl-4-henicosoxybenzene
CID 174769675
1-ethenyl-4-undecoxybenzene
CID 174770051
1-pentoxypentane;styrene
CID 174531543
2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene
CID 132990475
2-methyl-1-octoxy-4-phenylbenzene
CID 23393452
N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
CID 21311051

Frequently Asked Questions

What is the IUPAC name of N-(4-ethenylphenyl)-5-[4-[5-(4-ethenyl-N-(4-phenylphenyl)anilino)thiophen-2-yl]-2,5-dioctoxyphenyl]-N-(4-phenylphenyl)thiophen-2-amine?
The IUPAC name of N-(4-ethenylphenyl)-5-[4-[5-(4-ethenyl-N-(4-phenylphenyl)anilino)thiophen-2-yl]-2,5-dioctoxyphenyl]-N-(4-phenylphenyl)thiophen-2-amine (CID 118302713) is N-(4-ethenylphenyl)-5-[4-[5-(4-ethenyl-N-(4-phenylphenyl)anilino)thiophen-2-yl]-2,5-dioctoxyphenyl]-N-(4-phenylphenyl)thiophen-2-amine.
What is the SMILES notation for N-(4-ethenylphenyl)-5-[4-[5-(4-ethenyl-N-(4-phenylphenyl)anilino)thiophen-2-yl]-2,5-dioctoxyphenyl]-N-(4-phenylphenyl)thiophen-2-amine?
The canonical SMILES for N-(4-ethenylphenyl)-5-[4-[5-(4-ethenyl-N-(4-phenylphenyl)anilino)thiophen-2-yl]-2,5-dioctoxyphenyl]-N-(4-phenylphenyl)thiophen-2-amine is C=Cc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cc(OCCCCCCCC)c(-c4ccc(N(c5ccc(C=C)cc5)c5ccc(-c6ccccc6)cc5)s4)cc3OCCCCCCCC)s2)cc1.
What is the InChIKey of N-(4-ethenylphenyl)-5-[4-[5-(4-ethenyl-N-(4-phenylphenyl)anilino)thiophen-2-yl]-2,5-dioctoxyphenyl]-N-(4-phenylphenyl)thiophen-2-amine?
The InChIKey is OMLNZBYAINBOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H72N2O2S2/c1-5-9-11-13-15-23-49-73-65-51-64(68-46-48-70(76-68)72(60-39-31-54(8-4)32-40-60)62-43-35-58(36-44-62)56-27-21-18-22-28-56)66(74-50-24-16-14-12-10-6-2)52-63(65)67-45-47-69(75-67)71(59-37-29-53(7-3)30-38-59)61-41-33-57(34-42-61)55-25-19-17-20-26-55/h7-8,17-22,25-48,51-52H,3-6,9-16,23-24,49-50H2,1-2H3.
What are the key properties of N-(4-ethenylphenyl)-5-[4-[5-(4-ethenyl-N-(4-phenylphenyl)anilino)thiophen-2-yl]-2,5-dioctoxyphenyl]-N-(4-phenylphenyl)thiophen-2-amine?
N-(4-ethenylphenyl)-5-[4-[5-(4-ethenyl-N-(4-phenylphenyl)anilino)thiophen-2-yl]-2,5-dioctoxyphenyl]-N-(4-phenylphenyl)thiophen-2-amine has a molecular weight of 1037.49 g/mol, XLogP of 22.18, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethenylphenyl)-5-[4-[5-(4-ethenyl-N-(4-phenylphenyl)anilino)thiophen-2-yl]-2,5-dioctoxyphenyl]-N-(4-phenylphenyl)thiophen-2-amine is sourced from PubChem (CID 118302713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).