3-methyl-1-[4-[[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-(4-phenylphenyl)methyl]phenyl]pyrrole-2,5-dione

C35H26N2O4 — CID 155460051

IUPAC3-methyl-1-[4-[[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-(4-phenylphenyl)methyl]phenyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(c2ccc(C(c3ccc(-c4ccccc4)cc3)c3ccc(N4C(=O)C=C(C)C4=O)cc3)cc2)C1=O
InChIInChI=1S/C35H26N2O4/c1-22-20-31(38)36(34(22)40)29-16-12-27(13-17-29)33(26-10-8-25(9-11-26)24-6-4-3-5-7-24)28-14-18-30(19-15-28)37-32(39)21-23(2)35(37)41/h3-21,33H,1-2H3
InChIKeyIBJHAYIABIDCLG-UHFFFAOYSA-N
MW538.60 g/mol
LogP6.17
Rot. Bonds6

About 3-methyl-1-[4-[[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-(4-phenylphenyl)methyl]phenyl]pyrrole-2,5-dione

3-methyl-1-[4-[[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-(4-phenylphenyl)methyl]phenyl]pyrrole-2,5-dione (PubChem CID 155460051) has the molecular formula C35H26N2O4 and a molecular weight of 538.60 g/mol. Its IUPAC name is 3-methyl-1-[4-[[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-(4-phenylphenyl)methyl]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[4-[[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-(4-phenylphenyl)methyl]phenyl]pyrrole-2,5-dione
PubChem CID155460051
Molecular FormulaC35H26N2O4
Molecular Weight538.60 g/mol
Exact Mass538.19
IUPAC Name3-methyl-1-[4-[[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-(4-phenylphenyl)methyl]phenyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(c2ccc(C(c3ccc(-c4ccccc4)cc3)c3ccc(N4C(=O)C=C(C)C4=O)cc3)cc2)C1=O
InChIInChI=1S/C35H26N2O4/c1-22-20-31(38)36(34(22)40)29-16-12-27(13-17-29)33(26-10-8-25(9-11-26)24-6-4-3-5-7-24)28-14-18-30(19-15-28)37-32(39)21-23(2)35(37)41/h3-21,33H,1-2H3
InChIKeyIBJHAYIABIDCLG-UHFFFAOYSA-N
XLogP6.17
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-(4-phenylphenyl)methyl]phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[4-[[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-(4-phenylphenyl)methyl]phenyl]pyrrole-2,5-dione (CID 155460051) is 3-methyl-1-[4-[[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-(4-phenylphenyl)methyl]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[4-[[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-(4-phenylphenyl)methyl]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[4-[[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-(4-phenylphenyl)methyl]phenyl]pyrrole-2,5-dione is CC1=CC(=O)N(c2ccc(C(c3ccc(-c4ccccc4)cc3)c3ccc(N4C(=O)C=C(C)C4=O)cc3)cc2)C1=O.
What is the InChIKey of 3-methyl-1-[4-[[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-(4-phenylphenyl)methyl]phenyl]pyrrole-2,5-dione?
The InChIKey is IBJHAYIABIDCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N2O4/c1-22-20-31(38)36(34(22)40)29-16-12-27(13-17-29)33(26-10-8-25(9-11-26)24-6-4-3-5-7-24)28-14-18-30(19-15-28)37-32(39)21-23(2)35(37)41/h3-21,33H,1-2H3.
What are the key properties of 3-methyl-1-[4-[[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-(4-phenylphenyl)methyl]phenyl]pyrrole-2,5-dione?
3-methyl-1-[4-[[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-(4-phenylphenyl)methyl]phenyl]pyrrole-2,5-dione has a molecular weight of 538.60 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[[4-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-(4-phenylphenyl)methyl]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 155460051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).