2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethyl-5-[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline

C41H41N3S3 — CID 155293121

IUPAC2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethyl-5-[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline
SMILESCc1c(CSc2ccccc2N)c(C)c(CSc2ccccc2NCc2ccc3ccccc3c2)c(C)c1CSc1ccccc1N
InChIInChI=1S/C41H41N3S3/c1-27-33(24-45-39-17-9-6-14-36(39)42)28(2)35(29(3)34(27)25-46-40-18-10-7-15-37(40)43)26-47-41-19-11-8-16-38(41)44-23-30-20-21-31-12-4-5-13-32(31)22-30/h4-22,44H,23-26,42-43H2,1-3H3
InChIKeyJRQOAVBUHXLQBA-UHFFFAOYSA-N
MW672.00 g/mol
LogP11.42
Rot. Bonds12

About 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethyl-5-[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline

2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethyl-5-[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline (PubChem CID 155293121) has the molecular formula C41H41N3S3 and a molecular weight of 672.00 g/mol. Its IUPAC name is 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethyl-5-[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethyl-5-[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline
PubChem CID155293121
Molecular FormulaC41H41N3S3
Molecular Weight672.00 g/mol
Exact Mass671.25
IUPAC Name2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethyl-5-[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline
SMILESCc1c(CSc2ccccc2N)c(C)c(CSc2ccccc2NCc2ccc3ccccc3c2)c(C)c1CSc1ccccc1N
InChIInChI=1S/C41H41N3S3/c1-27-33(24-45-39-17-9-6-14-36(39)42)28(2)35(29(3)34(27)25-46-40-18-10-7-15-37(40)43)26-47-41-19-11-8-16-38(41)44-23-30-20-21-31-12-4-5-13-32(31)22-30/h4-22,44H,23-26,42-43H2,1-3H3
InChIKeyJRQOAVBUHXLQBA-UHFFFAOYSA-N
XLogP11.42
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.00
LogP ≤ 511.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethyl-5-[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline?
The IUPAC name of 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethyl-5-[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline (CID 155293121) is 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethyl-5-[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline.
What is the SMILES notation for 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethyl-5-[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline?
The canonical SMILES for 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethyl-5-[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline is Cc1c(CSc2ccccc2N)c(C)c(CSc2ccccc2NCc2ccc3ccccc3c2)c(C)c1CSc1ccccc1N.
What is the InChIKey of 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethyl-5-[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline?
The InChIKey is JRQOAVBUHXLQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N3S3/c1-27-33(24-45-39-17-9-6-14-36(39)42)28(2)35(29(3)34(27)25-46-40-18-10-7-15-37(40)43)26-47-41-19-11-8-16-38(41)44-23-30-20-21-31-12-4-5-13-32(31)22-30/h4-22,44H,23-26,42-43H2,1-3H3.
What are the key properties of 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethyl-5-[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline?
2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethyl-5-[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline has a molecular weight of 672.00 g/mol, XLogP of 11.42, 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]-2,4,6-trimethyl-5-[[2-(naphthalen-2-ylmethylamino)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]aniline is sourced from PubChem (CID 155293121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).