2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline

C38H36N2S2 — CID 155293115

IUPAC2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline
SMILESCc1cc(C)c(CSc2ccccc2NCc2c3ccccc3cc3ccccc23)c(C)c1CSc1ccccc1N
InChIInChI=1S/C38H36N2S2/c1-25-20-26(2)34(27(3)33(25)23-41-37-18-10-8-16-35(37)39)24-42-38-19-11-9-17-36(38)40-22-32-30-14-6-4-12-28(30)21-29-13-5-7-15-31(29)32/h4-21,40H,22-24,39H2,1-3H3
InChIKeyNBOLTPUIYPJUTO-UHFFFAOYSA-N
MW584.85 g/mol
LogP10.70
Rot. Bonds9

About 2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline

2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline (PubChem CID 155293115) has the molecular formula C38H36N2S2 and a molecular weight of 584.85 g/mol. Its IUPAC name is 2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline
PubChem CID155293115
Molecular FormulaC38H36N2S2
Molecular Weight584.85 g/mol
Exact Mass584.23
IUPAC Name2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline
SMILESCc1cc(C)c(CSc2ccccc2NCc2c3ccccc3cc3ccccc23)c(C)c1CSc1ccccc1N
InChIInChI=1S/C38H36N2S2/c1-25-20-26(2)34(27(3)33(25)23-41-37-18-10-8-16-35(37)39)24-42-38-19-11-9-17-36(38)40-22-32-30-14-6-4-12-28(30)21-29-13-5-7-15-31(29)32/h4-21,40H,22-24,39H2,1-3H3
InChIKeyNBOLTPUIYPJUTO-UHFFFAOYSA-N
XLogP10.70
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.85
LogP ≤ 510.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline?
The IUPAC name of 2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline (CID 155293115) is 2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline.
What is the SMILES notation for 2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline?
The canonical SMILES for 2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline is Cc1cc(C)c(CSc2ccccc2NCc2c3ccccc3cc3ccccc23)c(C)c1CSc1ccccc1N.
What is the InChIKey of 2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline?
The InChIKey is NBOLTPUIYPJUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2S2/c1-25-20-26(2)34(27(3)33(25)23-41-37-18-10-8-16-35(37)39)24-42-38-19-11-9-17-36(38)40-22-32-30-14-6-4-12-28(30)21-29-13-5-7-15-31(29)32/h4-21,40H,22-24,39H2,1-3H3.
What are the key properties of 2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline?
2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline has a molecular weight of 584.85 g/mol, XLogP of 10.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline is sourced from PubChem (CID 155293115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).