[4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanylmethyl formate

C44H38N4O3S — CID 89433064

IUPAC[4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanylmethyl formate
SMILESCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(CC5N=C(SCOC=O)NC5=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H38N4O3S/c1-31-8-18-37(19-9-31)47(36-6-4-3-5-7-36)40-24-14-34(15-25-40)35-16-26-41(27-17-35)48(38-20-10-32(2)11-21-38)39-22-12-33(13-23-39)28-42-43(50)46-44(45-42)52-30-51-29-49/h3-27,29,42H,28,30H2,1-2H3,(H,45,46,50)
InChIKeyIRWHBPGQGIXTRM-UHFFFAOYSA-N
MW702.88 g/mol
LogP10.17
Rot. Bonds12

About [4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanylmethyl formate

[4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanylmethyl formate (PubChem CID 89433064) has the molecular formula C44H38N4O3S and a molecular weight of 702.88 g/mol. Its IUPAC name is [4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanylmethyl formate.

Molecular Properties

Compound Name[4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanylmethyl formate
PubChem CID89433064
Molecular FormulaC44H38N4O3S
Molecular Weight702.88 g/mol
Exact Mass702.27
IUPAC Name[4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanylmethyl formate
SMILESCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(CC5N=C(SCOC=O)NC5=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H38N4O3S/c1-31-8-18-37(19-9-31)47(36-6-4-3-5-7-36)40-24-14-34(15-25-40)35-16-26-41(27-17-35)48(38-20-10-32(2)11-21-38)39-22-12-33(13-23-39)28-42-43(50)46-44(45-42)52-30-51-29-49/h3-27,29,42H,28,30H2,1-2H3,(H,45,46,50)
InChIKeyIRWHBPGQGIXTRM-UHFFFAOYSA-N
XLogP10.17
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.88
LogP ≤ 510.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanylmethyl formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanylmethyl formate?
The IUPAC name of [4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanylmethyl formate (CID 89433064) is [4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanylmethyl formate.
What is the SMILES notation for [4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanylmethyl formate?
The canonical SMILES for [4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanylmethyl formate is Cc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccc(C)cc4)c4ccc(CC5N=C(SCOC=O)NC5=O)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanylmethyl formate?
The InChIKey is IRWHBPGQGIXTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N4O3S/c1-31-8-18-37(19-9-31)47(36-6-4-3-5-7-36)40-24-14-34(15-25-40)35-16-26-41(27-17-35)48(38-20-10-32(2)11-21-38)39-22-12-33(13-23-39)28-42-43(50)46-44(45-42)52-30-51-29-49/h3-27,29,42H,28,30H2,1-2H3,(H,45,46,50).
What are the key properties of [4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanylmethyl formate?
[4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanylmethyl formate has a molecular weight of 702.88 g/mol, XLogP of 10.17, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-methyl-N-[4-[4-(N-(4-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]methyl]-5-oxo-1,4-dihydroimidazol-2-yl]sulfanylmethyl formate is sourced from PubChem (CID 89433064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).