1,1,5,5-tetrakis[4-[bis(prop-2-enyl)amino]phenyl]penta-2,4-dienyl perchlorate

C53H59ClN4O4 — CID 88625923

IUPAC1,1,5,5-tetrakis[4-[bis(prop-2-enyl)amino]phenyl]penta-2,4-dienyl perchlorate
SMILESC=CCN(CC=C)c1ccc(C(=CC=CC(O[Cl+3]([O-])([O-])[O-])(c2ccc(N(CC=C)CC=C)cc2)c2ccc(N(CC=C)CC=C)cc2)c2ccc(N(CC=C)CC=C)cc2)cc1
InChIInChI=1S/C53H59ClN4O4/c1-9-36-55(37-10-2)48-27-19-44(20-28-48)52(45-21-29-49(30-22-45)56(38-11-3)39-12-4)18-17-35-53(62-54(59,60)61,46-23-31-50(32-24-46)57(40-13-5)41-14-6)47-25-33-51(34-26-47)58(42-15-7)43-16-8/h9-35H,1-8,36-43H2
InChIKeyPSXOCQRCZZUWEG-UHFFFAOYSA-N
MW851.53 g/mol
LogP8.25
Rot. Bonds28

About 1,1,5,5-tetrakis[4-[bis(prop-2-enyl)amino]phenyl]penta-2,4-dienyl perchlorate

1,1,5,5-tetrakis[4-[bis(prop-2-enyl)amino]phenyl]penta-2,4-dienyl perchlorate (PubChem CID 88625923) has the molecular formula C53H59ClN4O4 and a molecular weight of 851.53 g/mol. Its IUPAC name is 1,1,5,5-tetrakis[4-[bis(prop-2-enyl)amino]phenyl]penta-2,4-dienyl perchlorate.

Molecular Properties

Compound Name1,1,5,5-tetrakis[4-[bis(prop-2-enyl)amino]phenyl]penta-2,4-dienyl perchlorate
PubChem CID88625923
Molecular FormulaC53H59ClN4O4
Molecular Weight851.53 g/mol
Exact Mass850.42
IUPAC Name1,1,5,5-tetrakis[4-[bis(prop-2-enyl)amino]phenyl]penta-2,4-dienyl perchlorate
SMILESC=CCN(CC=C)c1ccc(C(=CC=CC(O[Cl+3]([O-])([O-])[O-])(c2ccc(N(CC=C)CC=C)cc2)c2ccc(N(CC=C)CC=C)cc2)c2ccc(N(CC=C)CC=C)cc2)cc1
InChIInChI=1S/C53H59ClN4O4/c1-9-36-55(37-10-2)48-27-19-44(20-28-48)52(45-21-29-49(30-22-45)56(38-11-3)39-12-4)18-17-35-53(62-54(59,60)61,46-23-31-50(32-24-46)57(40-13-5)41-14-6)47-25-33-51(34-26-47)58(42-15-7)43-16-8/h9-35H,1-8,36-43H2
InChIKeyPSXOCQRCZZUWEG-UHFFFAOYSA-N
XLogP8.25
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.53
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,5,5-tetrakis[4-[bis(prop-2-enyl)amino]phenyl]penta-2,4-dienyl perchlorate?
The IUPAC name of 1,1,5,5-tetrakis[4-[bis(prop-2-enyl)amino]phenyl]penta-2,4-dienyl perchlorate (CID 88625923) is 1,1,5,5-tetrakis[4-[bis(prop-2-enyl)amino]phenyl]penta-2,4-dienyl perchlorate.
What is the SMILES notation for 1,1,5,5-tetrakis[4-[bis(prop-2-enyl)amino]phenyl]penta-2,4-dienyl perchlorate?
The canonical SMILES for 1,1,5,5-tetrakis[4-[bis(prop-2-enyl)amino]phenyl]penta-2,4-dienyl perchlorate is C=CCN(CC=C)c1ccc(C(=CC=CC(O[Cl+3]([O-])([O-])[O-])(c2ccc(N(CC=C)CC=C)cc2)c2ccc(N(CC=C)CC=C)cc2)c2ccc(N(CC=C)CC=C)cc2)cc1.
What is the InChIKey of 1,1,5,5-tetrakis[4-[bis(prop-2-enyl)amino]phenyl]penta-2,4-dienyl perchlorate?
The InChIKey is PSXOCQRCZZUWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59ClN4O4/c1-9-36-55(37-10-2)48-27-19-44(20-28-48)52(45-21-29-49(30-22-45)56(38-11-3)39-12-4)18-17-35-53(62-54(59,60)61,46-23-31-50(32-24-46)57(40-13-5)41-14-6)47-25-33-51(34-26-47)58(42-15-7)43-16-8/h9-35H,1-8,36-43H2.
What are the key properties of 1,1,5,5-tetrakis[4-[bis(prop-2-enyl)amino]phenyl]penta-2,4-dienyl perchlorate?
1,1,5,5-tetrakis[4-[bis(prop-2-enyl)amino]phenyl]penta-2,4-dienyl perchlorate has a molecular weight of 851.53 g/mol, XLogP of 8.25, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5,5-tetrakis[4-[bis(prop-2-enyl)amino]phenyl]penta-2,4-dienyl perchlorate is sourced from PubChem (CID 88625923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).