5-[N-ethyl-4-[5-[2-[ethyl-(2-methyl-1,3-dioxoisoindol-5-yl)amino]phenyl]-1,5-diphenylpenta-1,3-dienyl]anilino]-2-methylisoindole-1,3-dione

C51H43N4O4+ — CID 91329325

IUPAC5-[N-ethyl-4-[5-[2-[ethyl-(2-methyl-1,3-dioxoisoindol-5-yl)amino]phenyl]-1,5-diphenylpenta-1,3-dienyl]anilino]-2-methylisoindole-1,3-dione
SMILESCCN(c1ccc(C(=CC=C[C+](c2ccccc2)c2ccccc2N(CC)c2ccc3c(c2)C(=O)N(C)C3=O)c2ccccc2)cc1)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C51H43N4O4/c1-5-54(38-28-30-43-45(32-38)50(58)52(3)48(43)56)37-26-24-36(25-27-37)40(34-16-9-7-10-17-34)21-15-22-41(35-18-11-8-12-19-35)42-20-13-14-23-47(42)55(6-2)39-29-31-44-46(33-39)51(59)53(4)49(44)57/h7-33H,5-6H2,1-4H3/q+1
InChIKeyPZZOBMGDPZWAKA-UHFFFAOYSA-N
MW775.93 g/mol
LogP10.11
Rot. Bonds12

About 5-[N-ethyl-4-[5-[2-[ethyl-(2-methyl-1,3-dioxoisoindol-5-yl)amino]phenyl]-1,5-diphenylpenta-1,3-dienyl]anilino]-2-methylisoindole-1,3-dione

5-[N-ethyl-4-[5-[2-[ethyl-(2-methyl-1,3-dioxoisoindol-5-yl)amino]phenyl]-1,5-diphenylpenta-1,3-dienyl]anilino]-2-methylisoindole-1,3-dione (PubChem CID 91329325) has the molecular formula C51H43N4O4+ and a molecular weight of 775.93 g/mol. Its IUPAC name is 5-[N-ethyl-4-[5-[2-[ethyl-(2-methyl-1,3-dioxoisoindol-5-yl)amino]phenyl]-1,5-diphenylpenta-1,3-dienyl]anilino]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[N-ethyl-4-[5-[2-[ethyl-(2-methyl-1,3-dioxoisoindol-5-yl)amino]phenyl]-1,5-diphenylpenta-1,3-dienyl]anilino]-2-methylisoindole-1,3-dione
PubChem CID91329325
Molecular FormulaC51H43N4O4+
Molecular Weight775.93 g/mol
Exact Mass775.33
IUPAC Name5-[N-ethyl-4-[5-[2-[ethyl-(2-methyl-1,3-dioxoisoindol-5-yl)amino]phenyl]-1,5-diphenylpenta-1,3-dienyl]anilino]-2-methylisoindole-1,3-dione
SMILESCCN(c1ccc(C(=CC=C[C+](c2ccccc2)c2ccccc2N(CC)c2ccc3c(c2)C(=O)N(C)C3=O)c2ccccc2)cc1)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C51H43N4O4/c1-5-54(38-28-30-43-45(32-38)50(58)52(3)48(43)56)37-26-24-36(25-27-37)40(34-16-9-7-10-17-34)21-15-22-41(35-18-11-8-12-19-35)42-20-13-14-23-47(42)55(6-2)39-29-31-44-46(33-39)51(59)53(4)49(44)57/h7-33H,5-6H2,1-4H3/q+1
InChIKeyPZZOBMGDPZWAKA-UHFFFAOYSA-N
XLogP10.11
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.93
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[N-ethyl-4-[5-[2-[ethyl-(2-methyl-1,3-dioxoisoindol-5-yl)amino]phenyl]-1,5-diphenylpenta-1,3-dienyl]anilino]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[N-ethyl-4-[5-[2-[ethyl-(2-methyl-1,3-dioxoisoindol-5-yl)amino]phenyl]-1,5-diphenylpenta-1,3-dienyl]anilino]-2-methylisoindole-1,3-dione (CID 91329325) is 5-[N-ethyl-4-[5-[2-[ethyl-(2-methyl-1,3-dioxoisoindol-5-yl)amino]phenyl]-1,5-diphenylpenta-1,3-dienyl]anilino]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[N-ethyl-4-[5-[2-[ethyl-(2-methyl-1,3-dioxoisoindol-5-yl)amino]phenyl]-1,5-diphenylpenta-1,3-dienyl]anilino]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[N-ethyl-4-[5-[2-[ethyl-(2-methyl-1,3-dioxoisoindol-5-yl)amino]phenyl]-1,5-diphenylpenta-1,3-dienyl]anilino]-2-methylisoindole-1,3-dione is CCN(c1ccc(C(=CC=C[C+](c2ccccc2)c2ccccc2N(CC)c2ccc3c(c2)C(=O)N(C)C3=O)c2ccccc2)cc1)c1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of 5-[N-ethyl-4-[5-[2-[ethyl-(2-methyl-1,3-dioxoisoindol-5-yl)amino]phenyl]-1,5-diphenylpenta-1,3-dienyl]anilino]-2-methylisoindole-1,3-dione?
The InChIKey is PZZOBMGDPZWAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H43N4O4/c1-5-54(38-28-30-43-45(32-38)50(58)52(3)48(43)56)37-26-24-36(25-27-37)40(34-16-9-7-10-17-34)21-15-22-41(35-18-11-8-12-19-35)42-20-13-14-23-47(42)55(6-2)39-29-31-44-46(33-39)51(59)53(4)49(44)57/h7-33H,5-6H2,1-4H3/q+1.
What are the key properties of 5-[N-ethyl-4-[5-[2-[ethyl-(2-methyl-1,3-dioxoisoindol-5-yl)amino]phenyl]-1,5-diphenylpenta-1,3-dienyl]anilino]-2-methylisoindole-1,3-dione?
5-[N-ethyl-4-[5-[2-[ethyl-(2-methyl-1,3-dioxoisoindol-5-yl)amino]phenyl]-1,5-diphenylpenta-1,3-dienyl]anilino]-2-methylisoindole-1,3-dione has a molecular weight of 775.93 g/mol, XLogP of 10.11, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-ethyl-4-[5-[2-[ethyl-(2-methyl-1,3-dioxoisoindol-5-yl)amino]phenyl]-1,5-diphenylpenta-1,3-dienyl]anilino]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 91329325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).