ethene;9-N-(3-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-[4-(5-phenylthiophen-2-yl)phenyl]-9-N,10-N,10-N-tris[4-(trimethyl-λ4-sulfanyl)phenyl]anthracene-9,10-diamine

C66H70N2S5 — CID 143505256

IUPACethene;9-N-(3-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-[4-(5-phenylthiophen-2-yl)phenyl]-9-N,10-N,10-N-tris[4-(trimethyl-λ4-sulfanyl)phenyl]anthracene-9,10-diamine
SMILESC=C.CSC1C=C(N(c2ccc(S(C)(C)C)cc2)c2c3ccccc3c(N(c3ccc(S(C)(C)C)cc3)c3ccc(S(C)(C)C)cc3)c3ccc(-c4ccc(-c5ccc(-c6ccccc6)s5)cc4)cc23)C=CC1
InChIInChI=1S/C64H66N2S5.C2H4/c1-67-53-20-16-19-52(44-53)66(51-32-38-56(39-33-51)71(8,9)10)64-58-22-15-14-21-57(58)63(65(49-28-34-54(35-29-49)69(2,3)4)50-30-36-55(37-31-50)70(5,6)7)59-40-27-48(43-60(59)64)45-23-25-47(26-24-45)62-42-41-61(68-62)46-17-12-11-13-18-46;1-2/h11-19,21-44,53H,20H2,1-10H3;1-2H2
InChIKeyCUBGHQQQXAVEKG-UHFFFAOYSA-N
MW1051.63 g/mol
LogP20.20
Rot. Bonds13

About ethene;9-N-(3-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-[4-(5-phenylthiophen-2-yl)phenyl]-9-N,10-N,10-N-tris[4-(trimethyl-λ4-sulfanyl)phenyl]anthracene-9,10-diamine

ethene;9-N-(3-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-[4-(5-phenylthiophen-2-yl)phenyl]-9-N,10-N,10-N-tris[4-(trimethyl-λ4-sulfanyl)phenyl]anthracene-9,10-diamine (PubChem CID 143505256) has the molecular formula C66H70N2S5 and a molecular weight of 1051.63 g/mol. Its IUPAC name is ethene;9-N-(3-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-[4-(5-phenylthiophen-2-yl)phenyl]-9-N,10-N,10-N-tris[4-(trimethyl-λ4-sulfanyl)phenyl]anthracene-9,10-diamine.

Molecular Properties

Compound Nameethene;9-N-(3-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-[4-(5-phenylthiophen-2-yl)phenyl]-9-N,10-N,10-N-tris[4-(trimethyl-λ4-sulfanyl)phenyl]anthracene-9,10-diamine
PubChem CID143505256
Molecular FormulaC66H70N2S5
Molecular Weight1051.63 g/mol
Exact Mass1050.41
IUPAC Nameethene;9-N-(3-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-[4-(5-phenylthiophen-2-yl)phenyl]-9-N,10-N,10-N-tris[4-(trimethyl-λ4-sulfanyl)phenyl]anthracene-9,10-diamine
SMILESC=C.CSC1C=C(N(c2ccc(S(C)(C)C)cc2)c2c3ccccc3c(N(c3ccc(S(C)(C)C)cc3)c3ccc(S(C)(C)C)cc3)c3ccc(-c4ccc(-c5ccc(-c6ccccc6)s5)cc4)cc23)C=CC1
InChIInChI=1S/C64H66N2S5.C2H4/c1-67-53-20-16-19-52(44-53)66(51-32-38-56(39-33-51)71(8,9)10)64-58-22-15-14-21-57(58)63(65(49-28-34-54(35-29-49)69(2,3)4)50-30-36-55(37-31-50)70(5,6)7)59-40-27-48(43-60(59)64)45-23-25-47(26-24-45)62-42-41-61(68-62)46-17-12-11-13-18-46;1-2/h11-19,21-44,53H,20H2,1-10H3;1-2H2
InChIKeyCUBGHQQQXAVEKG-UHFFFAOYSA-N
XLogP20.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.63
LogP ≤ 520.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethene;9-N-(3-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-[4-(5-phenylthiophen-2-yl)phenyl]-9-N,10-N,10-N-tris[4-(trimethyl-λ4-sulfanyl)phenyl]anthracene-9,10-diamine with MolForge

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Related Compounds

10-N-[4-[methyl(methylidene)-λ4-sulfanyl]phenyl]-9-N-phenyl-2-[4-(5-phenylthiophen-2-yl)phenyl]-9-N,10-N-bis[4-(trimethyl-λ4-sulfanyl)phenyl]anthracene-9,10-diamine;methylsulfanylethane
CID 143505253
10-N-cyclohexa-1,5-dien-1-yl-9-N,9-N,10-N,2-tetraphenylanthracene-9,10-diamine
CID 89189854
4-dibenzothiophen-2-yl-N,N-bis[4-(5-phenylthiophen-2-yl)phenyl]aniline
CID 123941148
N-(4-dibenzothiophen-2-ylphenyl)-3-(5-phenylthiophen-2-yl)-N-[3-(5-phenylthiophen-2-yl)phenyl]aniline
CID 123472005
1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine;1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-[4-[4-(5-phenylthiophen-2-yl)-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino]phenyl]phenyl]benzene-1,4-diamine
CID 159275595
N-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]aniline
CID 59650430
10-methyl-N,N,2,6-tetraphenylanthracen-9-amine
CID 89284135
9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine
CID 59133440
4-methyl-N-[4-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-N-[4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 88567826
4-methyl-N-[4-[4-(4-methyl-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-[4-(5-phenylthiophen-2-yl)phenyl]aniline;4-phenyl-N-[4-[4-(4-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]phenyl]-N-[4-(5-phenylthiophen-2-yl)phenyl]aniline;N-phenyl-N-[4-(5-phenylthiophen-2-yl)phenyl]-4-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]aniline
CID 161438714
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118640902
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318

Frequently Asked Questions

What is the IUPAC name of ethene;9-N-(3-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-[4-(5-phenylthiophen-2-yl)phenyl]-9-N,10-N,10-N-tris[4-(trimethyl-λ4-sulfanyl)phenyl]anthracene-9,10-diamine?
The IUPAC name of ethene;9-N-(3-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-[4-(5-phenylthiophen-2-yl)phenyl]-9-N,10-N,10-N-tris[4-(trimethyl-λ4-sulfanyl)phenyl]anthracene-9,10-diamine (CID 143505256) is ethene;9-N-(3-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-[4-(5-phenylthiophen-2-yl)phenyl]-9-N,10-N,10-N-tris[4-(trimethyl-λ4-sulfanyl)phenyl]anthracene-9,10-diamine.
What is the SMILES notation for ethene;9-N-(3-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-[4-(5-phenylthiophen-2-yl)phenyl]-9-N,10-N,10-N-tris[4-(trimethyl-λ4-sulfanyl)phenyl]anthracene-9,10-diamine?
The canonical SMILES for ethene;9-N-(3-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-[4-(5-phenylthiophen-2-yl)phenyl]-9-N,10-N,10-N-tris[4-(trimethyl-λ4-sulfanyl)phenyl]anthracene-9,10-diamine is C=C.CSC1C=C(N(c2ccc(S(C)(C)C)cc2)c2c3ccccc3c(N(c3ccc(S(C)(C)C)cc3)c3ccc(S(C)(C)C)cc3)c3ccc(-c4ccc(-c5ccc(-c6ccccc6)s5)cc4)cc23)C=CC1.
What is the InChIKey of ethene;9-N-(3-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-[4-(5-phenylthiophen-2-yl)phenyl]-9-N,10-N,10-N-tris[4-(trimethyl-λ4-sulfanyl)phenyl]anthracene-9,10-diamine?
The InChIKey is CUBGHQQQXAVEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H66N2S5.C2H4/c1-67-53-20-16-19-52(44-53)66(51-32-38-56(39-33-51)71(8,9)10)64-58-22-15-14-21-57(58)63(65(49-28-34-54(35-29-49)69(2,3)4)50-30-36-55(37-31-50)70(5,6)7)59-40-27-48(43-60(59)64)45-23-25-47(26-24-45)62-42-41-61(68-62)46-17-12-11-13-18-46;1-2/h11-19,21-44,53H,20H2,1-10H3;1-2H2.
What are the key properties of ethene;9-N-(3-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-[4-(5-phenylthiophen-2-yl)phenyl]-9-N,10-N,10-N-tris[4-(trimethyl-λ4-sulfanyl)phenyl]anthracene-9,10-diamine?
ethene;9-N-(3-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-[4-(5-phenylthiophen-2-yl)phenyl]-9-N,10-N,10-N-tris[4-(trimethyl-λ4-sulfanyl)phenyl]anthracene-9,10-diamine has a molecular weight of 1051.63 g/mol, XLogP of 20.20, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;9-N-(3-methylsulfanylcyclohexa-1,5-dien-1-yl)-2-[4-(5-phenylthiophen-2-yl)phenyl]-9-N,10-N,10-N-tris[4-(trimethyl-λ4-sulfanyl)phenyl]anthracene-9,10-diamine is sourced from PubChem (CID 143505256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).