2-[[3-[(2-aminophenyl)sulfanylmethyl]-5-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline

C45H43N3S3 — CID 155293123

IUPAC2-[[3-[(2-aminophenyl)sulfanylmethyl]-5-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline
SMILESCc1c(CSc2ccccc2N)c(C)c(CSc2ccccc2NCc2c3ccccc3cc3ccccc23)c(C)c1CSc1ccccc1N
InChIInChI=1S/C45H43N3S3/c1-29-37(26-49-43-21-11-8-18-40(43)46)30(2)39(31(3)38(29)27-50-44-22-12-9-19-41(44)47)28-51-45-23-13-10-20-42(45)48-25-36-34-16-6-4-14-32(34)24-33-15-5-7-17-35(33)36/h4-24,48H,25-28,46-47H2,1-3H3
InChIKeyZUSRSZGNEQNJES-UHFFFAOYSA-N
MW722.06 g/mol
LogP12.57
Rot. Bonds12

About 2-[[3-[(2-aminophenyl)sulfanylmethyl]-5-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline

2-[[3-[(2-aminophenyl)sulfanylmethyl]-5-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline (PubChem CID 155293123) has the molecular formula C45H43N3S3 and a molecular weight of 722.06 g/mol. Its IUPAC name is 2-[[3-[(2-aminophenyl)sulfanylmethyl]-5-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[[3-[(2-aminophenyl)sulfanylmethyl]-5-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline
PubChem CID155293123
Molecular FormulaC45H43N3S3
Molecular Weight722.06 g/mol
Exact Mass721.26
IUPAC Name2-[[3-[(2-aminophenyl)sulfanylmethyl]-5-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline
SMILESCc1c(CSc2ccccc2N)c(C)c(CSc2ccccc2NCc2c3ccccc3cc3ccccc23)c(C)c1CSc1ccccc1N
InChIInChI=1S/C45H43N3S3/c1-29-37(26-49-43-21-11-8-18-40(43)46)30(2)39(31(3)38(29)27-50-44-22-12-9-19-41(44)47)28-51-45-23-13-10-20-42(45)48-25-36-34-16-6-4-14-32(34)24-33-15-5-7-17-35(33)36/h4-24,48H,25-28,46-47H2,1-3H3
InChIKeyZUSRSZGNEQNJES-UHFFFAOYSA-N
XLogP12.57
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.06
LogP ≤ 512.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-aminophenyl)sulfanylmethyl]-5-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline?
The IUPAC name of 2-[[3-[(2-aminophenyl)sulfanylmethyl]-5-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline (CID 155293123) is 2-[[3-[(2-aminophenyl)sulfanylmethyl]-5-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline.
What is the SMILES notation for 2-[[3-[(2-aminophenyl)sulfanylmethyl]-5-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline?
The canonical SMILES for 2-[[3-[(2-aminophenyl)sulfanylmethyl]-5-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline is Cc1c(CSc2ccccc2N)c(C)c(CSc2ccccc2NCc2c3ccccc3cc3ccccc23)c(C)c1CSc1ccccc1N.
What is the InChIKey of 2-[[3-[(2-aminophenyl)sulfanylmethyl]-5-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline?
The InChIKey is ZUSRSZGNEQNJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N3S3/c1-29-37(26-49-43-21-11-8-18-40(43)46)30(2)39(31(3)38(29)27-50-44-22-12-9-19-41(44)47)28-51-45-23-13-10-20-42(45)48-25-36-34-16-6-4-14-32(34)24-33-15-5-7-17-35(33)36/h4-24,48H,25-28,46-47H2,1-3H3.
What are the key properties of 2-[[3-[(2-aminophenyl)sulfanylmethyl]-5-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline?
2-[[3-[(2-aminophenyl)sulfanylmethyl]-5-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline has a molecular weight of 722.06 g/mol, XLogP of 12.57, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-aminophenyl)sulfanylmethyl]-5-[[2-(anthracen-9-ylmethylamino)phenyl]sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline is sourced from PubChem (CID 155293123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).