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

C65H66N2S5 — CID 143505253

IUPAC10-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
SMILESC=S(C)c1ccc(N(c2ccc(S(C)(C)C)cc2)c2c3ccccc3c(N(c3ccccc3)c3ccc(S(C)(C)C)cc3)c3cc(-c4ccc(-c5ccc(-c6ccccc6)s5)cc4)ccc23)cc1.CCSC
InChIInChI=1S/C62H58N2S4.C3H8S/c1-66(2)52-34-28-49(29-35-52)64(51-32-38-54(39-33-51)68(6,7)8)61-55-21-15-16-22-56(55)62(63(48-19-13-10-14-20-48)50-30-36-53(37-31-50)67(3,4)5)58-43-47(27-40-57(58)61)44-23-25-46(26-24-44)60-42-41-59(65-60)45-17-11-9-12-18-45;1-3-4-2/h9-43H,1H2,2-8H3;3H2,1-2H3
InChIKeyMJHJEGMOVDEXJJ-UHFFFAOYSA-N
MW1035.59 g/mol
LogP20.16
Rot. Bonds13

About 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

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 (PubChem CID 143505253) has the molecular formula C65H66N2S5 and a molecular weight of 1035.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID143505253
Molecular FormulaC65H66N2S5
Molecular Weight1035.59 g/mol
Exact Mass1034.38
IUPAC Name10-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
SMILESC=S(C)c1ccc(N(c2ccc(S(C)(C)C)cc2)c2c3ccccc3c(N(c3ccccc3)c3ccc(S(C)(C)C)cc3)c3cc(-c4ccc(-c5ccc(-c6ccccc6)s5)cc4)ccc23)cc1.CCSC
InChIInChI=1S/C62H58N2S4.C3H8S/c1-66(2)52-34-28-49(29-35-52)64(51-32-38-54(39-33-51)68(6,7)8)61-55-21-15-16-22-56(55)62(63(48-19-13-10-14-20-48)50-30-36-53(37-31-50)67(3,4)5)58-43-47(27-40-57(58)61)44-23-25-46(26-24-44)60-42-41-59(65-60)45-17-11-9-12-18-45;1-3-4-2/h9-43H,1H2,2-8H3;3H2,1-2H3
InChIKeyMJHJEGMOVDEXJJ-UHFFFAOYSA-N
XLogP20.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.59
LogP ≤ 520.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
9-N,10-N-diphenyl-9-N,10-N-bis(4-phenylphenyl)anthracene-9,10-diamine
CID 59133440
10-methyl-N,N,2,6-tetraphenylanthracen-9-amine
CID 89284135
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
1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 164820260
4-dibenzothiophen-2-yl-N,N-bis[4-(5-phenylthiophen-2-yl)phenyl]aniline
CID 123941148
1-N-phenyl-1-N-[4-[9-phenyl-6-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]phenyl]-4-N,4-N-bis[4-(N-[4-[9-phenyl-6-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]phenyl]anilino)phenyl]benzene-1,4-diamine
CID 118402477
N-(4-carbazol-9-ylphenyl)-N-phenyl-4-[9-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]aniline
CID 71038551
N-[4-[4-[4-(N-[4-[5-[4-(N-naphthalen-1-ylanilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 58729753

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=S(C)c1ccc(N(c2ccc(S(C)(C)C)cc2)c2c3ccccc3c(N(c3ccccc3)c3ccc(S(C)(C)C)cc3)c3cc(-c4ccc(-c5ccc(-c6ccccc6)s5)cc4)ccc23)cc1.CCSC.
What is the InChIKey of 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?
The InChIKey is MJHJEGMOVDEXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H58N2S4.C3H8S/c1-66(2)52-34-28-49(29-35-52)64(51-32-38-54(39-33-51)68(6,7)8)61-55-21-15-16-22-56(55)62(63(48-19-13-10-14-20-48)50-30-36-53(37-31-50)67(3,4)5)58-43-47(27-40-57(58)61)44-23-25-46(26-24-44)60-42-41-59(65-60)45-17-11-9-12-18-45;1-3-4-2/h9-43H,1H2,2-8H3;3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1035.59 g/mol, XLogP of 20.16, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143505253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).