ethane;1-methyl-2-(2-methylphenyl)benzene;4-N-(4-methylphenyl)-1-N-(2-phenylphenyl)-4-N-[4-(2-phenylphenyl)sulfanylphenyl]benzene-1,4-diamine

C59H54N2S — CID 145348269

IUPACethane;1-methyl-2-(2-methylphenyl)benzene;4-N-(4-methylphenyl)-1-N-(2-phenylphenyl)-4-N-[4-(2-phenylphenyl)sulfanylphenyl]benzene-1,4-diamine
SMILESCC.Cc1ccc(N(c2ccc(Nc3ccccc3-c3ccccc3)cc2)c2ccc(Sc3ccccc3-c3ccccc3)cc2)cc1.Cc1ccccc1-c1ccccc1C
InChIInChI=1S/C43H34N2S.C14H14.C2H6/c1-32-20-24-36(25-21-32)45(37-26-22-35(23-27-37)44-42-18-10-8-16-40(42)33-12-4-2-5-13-33)38-28-30-39(31-29-38)46-43-19-11-9-17-41(43)34-14-6-3-7-15-34;1-11-7-3-5-9-13(11)14-10-6-4-8-12(14)2;1-2/h2-31,44H,1H3;3-10H,1-2H3;1-2H3
InChIKeyQUNMBULSCWEYQX-UHFFFAOYSA-N
MW823.16 g/mol
LogP17.69
Rot. Bonds10

About ethane;1-methyl-2-(2-methylphenyl)benzene;4-N-(4-methylphenyl)-1-N-(2-phenylphenyl)-4-N-[4-(2-phenylphenyl)sulfanylphenyl]benzene-1,4-diamine

ethane;1-methyl-2-(2-methylphenyl)benzene;4-N-(4-methylphenyl)-1-N-(2-phenylphenyl)-4-N-[4-(2-phenylphenyl)sulfanylphenyl]benzene-1,4-diamine (PubChem CID 145348269) has the molecular formula C59H54N2S and a molecular weight of 823.16 g/mol. Its IUPAC name is ethane;1-methyl-2-(2-methylphenyl)benzene;4-N-(4-methylphenyl)-1-N-(2-phenylphenyl)-4-N-[4-(2-phenylphenyl)sulfanylphenyl]benzene-1,4-diamine.

Molecular Properties

Compound Nameethane;1-methyl-2-(2-methylphenyl)benzene;4-N-(4-methylphenyl)-1-N-(2-phenylphenyl)-4-N-[4-(2-phenylphenyl)sulfanylphenyl]benzene-1,4-diamine
PubChem CID145348269
Molecular FormulaC59H54N2S
Molecular Weight823.16 g/mol
Exact Mass822.40
IUPAC Nameethane;1-methyl-2-(2-methylphenyl)benzene;4-N-(4-methylphenyl)-1-N-(2-phenylphenyl)-4-N-[4-(2-phenylphenyl)sulfanylphenyl]benzene-1,4-diamine
SMILESCC.Cc1ccc(N(c2ccc(Nc3ccccc3-c3ccccc3)cc2)c2ccc(Sc3ccccc3-c3ccccc3)cc2)cc1.Cc1ccccc1-c1ccccc1C
InChIInChI=1S/C43H34N2S.C14H14.C2H6/c1-32-20-24-36(25-21-32)45(37-26-22-35(23-27-37)44-42-18-10-8-16-40(42)33-12-4-2-5-13-33)38-28-30-39(31-29-38)46-43-19-11-9-17-41(43)34-14-6-3-7-15-34;1-11-7-3-5-9-13(11)14-10-6-4-8-12(14)2;1-2/h2-31,44H,1H3;3-10H,1-2H3;1-2H3
InChIKeyQUNMBULSCWEYQX-UHFFFAOYSA-N
XLogP17.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.16
LogP ≤ 517.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethane;1-methyl-2-(2-methylphenyl)benzene;4-N-(4-methylphenyl)-1-N-(2-phenylphenyl)-4-N-[4-(2-phenylphenyl)sulfanylphenyl]benzene-1,4-diamine with MolForge

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Related Compounds

2-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline
CID 129300972
N-phenyl-2-[4-(N-phenylanilino)phenyl]aniline
CID 22497353
4-N,4-N-bis[4-[2-(3-methylphenyl)anilino]phenyl]-1-N-[2-(3-methylphenyl)phenyl]benzene-1,4-diamine
CID 22723550
1-N,3-N,5-N-tris[2-[4-(N-phenylanilino)phenyl]phenyl]benzene-1,3,5-triamine
CID 22034592
2-(4-phenylphenyl)-N-[4-[4-[2-(4-phenylphenyl)anilino]phenyl]phenyl]aniline
CID 69449342
2-methyl-N-[4-(2-methylphenyl)phenyl]aniline
CID 144650096
2-phenyl-N-[4-[4-(4-phenylanilino)phenyl]phenyl]aniline
CID 118616888
benzene;N,2-diphenylaniline
CID 175029921
N-[4-[2-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 144907542
2-methyl-4-N-(2-phenylphenyl)benzene-1,4-diamine
CID 43436248
2-bromo-3-methyl-N-[2-(4-methylphenyl)sulfanylphenyl]aniline
CID 164683323
4-methyl-2-(2-methylphenyl)-N-phenylaniline
CID 70565029

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-(2-methylphenyl)benzene;4-N-(4-methylphenyl)-1-N-(2-phenylphenyl)-4-N-[4-(2-phenylphenyl)sulfanylphenyl]benzene-1,4-diamine?
The IUPAC name of ethane;1-methyl-2-(2-methylphenyl)benzene;4-N-(4-methylphenyl)-1-N-(2-phenylphenyl)-4-N-[4-(2-phenylphenyl)sulfanylphenyl]benzene-1,4-diamine (CID 145348269) is ethane;1-methyl-2-(2-methylphenyl)benzene;4-N-(4-methylphenyl)-1-N-(2-phenylphenyl)-4-N-[4-(2-phenylphenyl)sulfanylphenyl]benzene-1,4-diamine.
What is the SMILES notation for ethane;1-methyl-2-(2-methylphenyl)benzene;4-N-(4-methylphenyl)-1-N-(2-phenylphenyl)-4-N-[4-(2-phenylphenyl)sulfanylphenyl]benzene-1,4-diamine?
The canonical SMILES for ethane;1-methyl-2-(2-methylphenyl)benzene;4-N-(4-methylphenyl)-1-N-(2-phenylphenyl)-4-N-[4-(2-phenylphenyl)sulfanylphenyl]benzene-1,4-diamine is CC.Cc1ccc(N(c2ccc(Nc3ccccc3-c3ccccc3)cc2)c2ccc(Sc3ccccc3-c3ccccc3)cc2)cc1.Cc1ccccc1-c1ccccc1C.
What is the InChIKey of ethane;1-methyl-2-(2-methylphenyl)benzene;4-N-(4-methylphenyl)-1-N-(2-phenylphenyl)-4-N-[4-(2-phenylphenyl)sulfanylphenyl]benzene-1,4-diamine?
The InChIKey is QUNMBULSCWEYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N2S.C14H14.C2H6/c1-32-20-24-36(25-21-32)45(37-26-22-35(23-27-37)44-42-18-10-8-16-40(42)33-12-4-2-5-13-33)38-28-30-39(31-29-38)46-43-19-11-9-17-41(43)34-14-6-3-7-15-34;1-11-7-3-5-9-13(11)14-10-6-4-8-12(14)2;1-2/h2-31,44H,1H3;3-10H,1-2H3;1-2H3.
What are the key properties of ethane;1-methyl-2-(2-methylphenyl)benzene;4-N-(4-methylphenyl)-1-N-(2-phenylphenyl)-4-N-[4-(2-phenylphenyl)sulfanylphenyl]benzene-1,4-diamine?
ethane;1-methyl-2-(2-methylphenyl)benzene;4-N-(4-methylphenyl)-1-N-(2-phenylphenyl)-4-N-[4-(2-phenylphenyl)sulfanylphenyl]benzene-1,4-diamine has a molecular weight of 823.16 g/mol, XLogP of 17.69, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-(2-methylphenyl)benzene;4-N-(4-methylphenyl)-1-N-(2-phenylphenyl)-4-N-[4-(2-phenylphenyl)sulfanylphenyl]benzene-1,4-diamine is sourced from PubChem (CID 145348269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).