(4Z)-4-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-1-ium-6-ylidene)-2-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-6-yl)-3-oxocyclobuten-1-olate

C64H58N4O2 — CID 139250050

IUPAC(4Z)-4-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-1-ium-6-ylidene)-2-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-6-yl)-3-oxocyclobuten-1-olate
SMILESCCN1c2cc(C3=C([O-])/C(=c4\cc5c(cc4-c4ccccc4)=[N+](CC)C(c4ccccc4)C(c4ccccc4)N5CC)C3=O)c(-c3ccccc3)cc2N(CC)C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C64H58N4O2/c1-5-65-53-39-49(43-27-15-9-16-28-43)51(41-55(53)67(7-3)61(47-35-23-13-24-36-47)59(65)45-31-19-11-20-32-45)57-63(69)58(64(57)70)52-42-56-54(40-50(52)44-29-17-10-18-30-44)66(6-2)60(46-33-21-12-22-34-46)62(68(56)8-4)48-37-25-14-26-38-48/h9-42,59-62H,5-8H2,1-4H3
InChIKeyBEJMCBPEONWDBP-UHFFFAOYSA-N
MW915.19 g/mol
LogP11.51
Rot. Bonds11

About (4Z)-4-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-1-ium-6-ylidene)-2-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-6-yl)-3-oxocyclobuten-1-olate

(4Z)-4-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-1-ium-6-ylidene)-2-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-6-yl)-3-oxocyclobuten-1-olate (PubChem CID 139250050) has the molecular formula C64H58N4O2 and a molecular weight of 915.19 g/mol. Its IUPAC name is (4Z)-4-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-1-ium-6-ylidene)-2-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-6-yl)-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-4-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-1-ium-6-ylidene)-2-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-6-yl)-3-oxocyclobuten-1-olate
PubChem CID139250050
Molecular FormulaC64H58N4O2
Molecular Weight915.19 g/mol
Exact Mass914.46
IUPAC Name(4Z)-4-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-1-ium-6-ylidene)-2-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-6-yl)-3-oxocyclobuten-1-olate
SMILESCCN1c2cc(C3=C([O-])/C(=c4\cc5c(cc4-c4ccccc4)=[N+](CC)C(c4ccccc4)C(c4ccccc4)N5CC)C3=O)c(-c3ccccc3)cc2N(CC)C(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C64H58N4O2/c1-5-65-53-39-49(43-27-15-9-16-28-43)51(41-55(53)67(7-3)61(47-35-23-13-24-36-47)59(65)45-31-19-11-20-32-45)57-63(69)58(64(57)70)52-42-56-54(40-50(52)44-29-17-10-18-30-44)66(6-2)60(46-33-21-12-22-34-46)62(68(56)8-4)48-37-25-14-26-38-48/h9-42,59-62H,5-8H2,1-4H3
InChIKeyBEJMCBPEONWDBP-UHFFFAOYSA-N
XLogP11.51
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.19
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4Z)-4-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-1-ium-6-ylidene)-2-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-6-yl)-3-oxocyclobuten-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-1-ium-6-ylidene)-2-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-6-yl)-3-oxocyclobuten-1-olate?
The IUPAC name of (4Z)-4-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-1-ium-6-ylidene)-2-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-6-yl)-3-oxocyclobuten-1-olate (CID 139250050) is (4Z)-4-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-1-ium-6-ylidene)-2-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-6-yl)-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4Z)-4-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-1-ium-6-ylidene)-2-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-6-yl)-3-oxocyclobuten-1-olate?
The canonical SMILES for (4Z)-4-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-1-ium-6-ylidene)-2-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-6-yl)-3-oxocyclobuten-1-olate is CCN1c2cc(C3=C([O-])/C(=c4\cc5c(cc4-c4ccccc4)=[N+](CC)C(c4ccccc4)C(c4ccccc4)N5CC)C3=O)c(-c3ccccc3)cc2N(CC)C(c2ccccc2)C1c1ccccc1.
What is the InChIKey of (4Z)-4-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-1-ium-6-ylidene)-2-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-6-yl)-3-oxocyclobuten-1-olate?
The InChIKey is BEJMCBPEONWDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H58N4O2/c1-5-65-53-39-49(43-27-15-9-16-28-43)51(41-55(53)67(7-3)61(47-35-23-13-24-36-47)59(65)45-31-19-11-20-32-45)57-63(69)58(64(57)70)52-42-56-54(40-50(52)44-29-17-10-18-30-44)66(6-2)60(46-33-21-12-22-34-46)62(68(56)8-4)48-37-25-14-26-38-48/h9-42,59-62H,5-8H2,1-4H3.
What are the key properties of (4Z)-4-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-1-ium-6-ylidene)-2-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-6-yl)-3-oxocyclobuten-1-olate?
(4Z)-4-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-1-ium-6-ylidene)-2-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-6-yl)-3-oxocyclobuten-1-olate has a molecular weight of 915.19 g/mol, XLogP of 11.51, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-1-ium-6-ylidene)-2-(1,4-diethyl-2,3,7-triphenyl-2,3-dihydroquinoxalin-6-yl)-3-oxocyclobuten-1-olate is sourced from PubChem (CID 139250050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).