2,5-bis[(4-butan-2-ylphenyl)methyl]-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione

C40H40N2O2 — CID 54573953

IUPAC2,5-bis[(4-butan-2-ylphenyl)methyl]-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCC(C)c1ccc(CN2C(=O)C3=C(c4ccccc4)N(Cc4ccc(C(C)CC)cc4)C(=O)C3=C2c2ccccc2)cc1
InChIInChI=1S/C40H40N2O2/c1-5-27(3)31-21-17-29(18-22-31)25-41-37(33-13-9-7-10-14-33)35-36(39(41)43)38(34-15-11-8-12-16-34)42(40(35)44)26-30-19-23-32(24-20-30)28(4)6-2/h7-24,27-28H,5-6,25-26H2,1-4H3
InChIKeyOYFAYUPSKDNNJR-UHFFFAOYSA-N
MW580.77 g/mol
LogP8.92
Rot. Bonds10

About 2,5-bis[(4-butan-2-ylphenyl)methyl]-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione

2,5-bis[(4-butan-2-ylphenyl)methyl]-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 54573953) has the molecular formula C40H40N2O2 and a molecular weight of 580.77 g/mol. Its IUPAC name is 2,5-bis[(4-butan-2-ylphenyl)methyl]-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-bis[(4-butan-2-ylphenyl)methyl]-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID54573953
Molecular FormulaC40H40N2O2
Molecular Weight580.77 g/mol
Exact Mass580.31
IUPAC Name2,5-bis[(4-butan-2-ylphenyl)methyl]-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCC(C)c1ccc(CN2C(=O)C3=C(c4ccccc4)N(Cc4ccc(C(C)CC)cc4)C(=O)C3=C2c2ccccc2)cc1
InChIInChI=1S/C40H40N2O2/c1-5-27(3)31-21-17-29(18-22-31)25-41-37(33-13-9-7-10-14-33)35-36(39(41)43)38(34-15-11-8-12-16-34)42(40(35)44)26-30-19-23-32(24-20-30)28(4)6-2/h7-24,27-28H,5-6,25-26H2,1-4H3
InChIKeyOYFAYUPSKDNNJR-UHFFFAOYSA-N
XLogP8.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(4-butan-2-ylphenyl)methyl]-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-bis[(4-butan-2-ylphenyl)methyl]-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 54573953) is 2,5-bis[(4-butan-2-ylphenyl)methyl]-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-bis[(4-butan-2-ylphenyl)methyl]-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-bis[(4-butan-2-ylphenyl)methyl]-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione is CCC(C)c1ccc(CN2C(=O)C3=C(c4ccccc4)N(Cc4ccc(C(C)CC)cc4)C(=O)C3=C2c2ccccc2)cc1.
What is the InChIKey of 2,5-bis[(4-butan-2-ylphenyl)methyl]-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is OYFAYUPSKDNNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2O2/c1-5-27(3)31-21-17-29(18-22-31)25-41-37(33-13-9-7-10-14-33)35-36(39(41)43)38(34-15-11-8-12-16-34)42(40(35)44)26-30-19-23-32(24-20-30)28(4)6-2/h7-24,27-28H,5-6,25-26H2,1-4H3.
What are the key properties of 2,5-bis[(4-butan-2-ylphenyl)methyl]-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-bis[(4-butan-2-ylphenyl)methyl]-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 580.77 g/mol, XLogP of 8.92, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(4-butan-2-ylphenyl)methyl]-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 54573953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).