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

C48H48N6S6 — CID 3569617

IUPAC4-[[2,3,4,5,6-pentakis[(4-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2c(CSc3ccc(N)cc3)c(CSc3ccc(N)cc3)c(CSc3ccc(N)cc3)c(CSc3ccc(N)cc3)c2CSc2ccc(N)cc2)cc1
InChIInChI=1S/C48H48N6S6/c49-31-1-13-37(14-2-31)55-25-43-44(26-56-38-15-3-32(50)4-16-38)46(28-58-40-19-7-34(52)8-20-40)48(30-60-42-23-11-36(54)12-24-42)47(29-59-41-21-9-35(53)10-22-41)45(43)27-57-39-17-5-33(51)6-18-39/h1-24H,25-30,49-54H2
InChIKeyPLNQGSOXZXVOKS-UHFFFAOYSA-N
MW901.36 g/mol
LogP12.93
Rot. Bonds18

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

4-[[2,3,4,5,6-pentakis[(4-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline (PubChem CID 3569617) has the molecular formula C48H48N6S6 and a molecular weight of 901.36 g/mol. Its IUPAC name is 4-[[2,3,4,5,6-pentakis[(4-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[[2,3,4,5,6-pentakis[(4-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline
PubChem CID3569617
Molecular FormulaC48H48N6S6
Molecular Weight901.36 g/mol
Exact Mass900.23
IUPAC Name4-[[2,3,4,5,6-pentakis[(4-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2c(CSc3ccc(N)cc3)c(CSc3ccc(N)cc3)c(CSc3ccc(N)cc3)c(CSc3ccc(N)cc3)c2CSc2ccc(N)cc2)cc1
InChIInChI=1S/C48H48N6S6/c49-31-1-13-37(14-2-31)55-25-43-44(26-56-38-15-3-32(50)4-16-38)46(28-58-40-19-7-34(52)8-20-40)48(30-60-42-23-11-36(54)12-24-42)47(29-59-41-21-9-35(53)10-22-41)45(43)27-57-39-17-5-33(51)6-18-39/h1-24H,25-30,49-54H2
InChIKeyPLNQGSOXZXVOKS-UHFFFAOYSA-N
XLogP12.93
TPSA156.12 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500901.36
LogP ≤ 512.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,3,4,5,6-pentakis[(4-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline?
The IUPAC name of 4-[[2,3,4,5,6-pentakis[(4-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline (CID 3569617) is 4-[[2,3,4,5,6-pentakis[(4-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline.
What is the SMILES notation for 4-[[2,3,4,5,6-pentakis[(4-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline?
The canonical SMILES for 4-[[2,3,4,5,6-pentakis[(4-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline is Nc1ccc(SCc2c(CSc3ccc(N)cc3)c(CSc3ccc(N)cc3)c(CSc3ccc(N)cc3)c(CSc3ccc(N)cc3)c2CSc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[[2,3,4,5,6-pentakis[(4-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline?
The InChIKey is PLNQGSOXZXVOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N6S6/c49-31-1-13-37(14-2-31)55-25-43-44(26-56-38-15-3-32(50)4-16-38)46(28-58-40-19-7-34(52)8-20-40)48(30-60-42-23-11-36(54)12-24-42)47(29-59-41-21-9-35(53)10-22-41)45(43)27-57-39-17-5-33(51)6-18-39/h1-24H,25-30,49-54H2.
What are the key properties of 4-[[2,3,4,5,6-pentakis[(4-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline?
4-[[2,3,4,5,6-pentakis[(4-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline has a molecular weight of 901.36 g/mol, XLogP of 12.93, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,3,4,5,6-pentakis[(4-aminophenyl)sulfanylmethyl]phenyl]methylsulfanyl]aniline is sourced from PubChem (CID 3569617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).