2,5-bis[(3,5-ditert-butylphenyl)methyl]-1,4-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione

C52H66N4O2 — CID 23530272

IUPAC2,5-bis[(3,5-ditert-butylphenyl)methyl]-1,4-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCN(C)c1ccc(C2=C3C(=O)N(Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)C(c4ccc(N(C)C)cc4)=C3C(=O)N2Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C52H66N4O2/c1-49(2,3)37-25-33(26-38(29-37)50(4,5)6)31-55-45(35-17-21-41(22-18-35)53(13)14)43-44(47(55)57)46(36-19-23-42(24-20-36)54(15)16)56(48(43)58)32-34-27-39(51(7,8)9)30-40(28-34)52(10,11)12/h17-30H,31-32H2,1-16H3
InChIKeyCXHGAOLRNVDCCN-UHFFFAOYSA-N
MW779.13 g/mol
LogP11.22
Rot. Bonds8

About 2,5-bis[(3,5-ditert-butylphenyl)methyl]-1,4-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-bis[(3,5-ditert-butylphenyl)methyl]-1,4-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 23530272) has the molecular formula C52H66N4O2 and a molecular weight of 779.13 g/mol. Its IUPAC name is 2,5-bis[(3,5-ditert-butylphenyl)methyl]-1,4-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-bis[(3,5-ditert-butylphenyl)methyl]-1,4-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID23530272
Molecular FormulaC52H66N4O2
Molecular Weight779.13 g/mol
Exact Mass778.52
IUPAC Name2,5-bis[(3,5-ditert-butylphenyl)methyl]-1,4-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCN(C)c1ccc(C2=C3C(=O)N(Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)C(c4ccc(N(C)C)cc4)=C3C(=O)N2Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C52H66N4O2/c1-49(2,3)37-25-33(26-38(29-37)50(4,5)6)31-55-45(35-17-21-41(22-18-35)53(13)14)43-44(47(55)57)46(36-19-23-42(24-20-36)54(15)16)56(48(43)58)32-34-27-39(51(7,8)9)30-40(28-34)52(10,11)12/h17-30H,31-32H2,1-16H3
InChIKeyCXHGAOLRNVDCCN-UHFFFAOYSA-N
XLogP11.22
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.13
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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[(3,5-ditert-butylphenyl)methyl]-1,4-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-bis[(3,5-ditert-butylphenyl)methyl]-1,4-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 23530272) is 2,5-bis[(3,5-ditert-butylphenyl)methyl]-1,4-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-bis[(3,5-ditert-butylphenyl)methyl]-1,4-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-bis[(3,5-ditert-butylphenyl)methyl]-1,4-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione is CN(C)c1ccc(C2=C3C(=O)N(Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4)C(c4ccc(N(C)C)cc4)=C3C(=O)N2Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1.
What is the InChIKey of 2,5-bis[(3,5-ditert-butylphenyl)methyl]-1,4-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is CXHGAOLRNVDCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66N4O2/c1-49(2,3)37-25-33(26-38(29-37)50(4,5)6)31-55-45(35-17-21-41(22-18-35)53(13)14)43-44(47(55)57)46(36-19-23-42(24-20-36)54(15)16)56(48(43)58)32-34-27-39(51(7,8)9)30-40(28-34)52(10,11)12/h17-30H,31-32H2,1-16H3.
What are the key properties of 2,5-bis[(3,5-ditert-butylphenyl)methyl]-1,4-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-bis[(3,5-ditert-butylphenyl)methyl]-1,4-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 779.13 g/mol, XLogP of 11.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(3,5-ditert-butylphenyl)methyl]-1,4-bis[4-(dimethylamino)phenyl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 23530272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).