copper (E)-methoxy-[(22E)-22-[methoxy(oxido)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]methanolate

C52H34CuN4O4 — CID 21457165

IUPACcopper (E)-methoxy-[(22E)-22-[methoxy(oxido)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]methanolate
SMILESCO/C([O-])=c1\cc2c(c\c1=C(\[O-])OC)/C1=C(\c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccccc6)C2=N1)C=C5)C=C4)C=C3.[Cu+2]
InChIInChI=1S/C52H36N4O4.Cu/c1-59-51(57)37-29-35-36(30-38(37)52(58)60-2)50-48(34-21-13-6-14-22-34)44-28-26-42(55-44)46(32-17-9-4-10-18-32)40-24-23-39(53-40)45(31-15-7-3-8-16-31)41-25-27-43(54-41)47(49(35)56-50)33-19-11-5-12-20-33;/h3-30,57-58H,1-2H3;/q;+2/p-2/b45-39-,45-41-,46-40-,46-42-,47-43-,48-44-,49-47-,50-48-,51-37+,52-38+;
InChIKeyZFPWAMJVEPKURL-SPDNQRTOSA-L
MW842.41 g/mol
LogP6.78
Rot. Bonds6

About copper (E)-methoxy-[(22E)-22-[methoxy(oxido)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]methanolate

copper (E)-methoxy-[(22E)-22-[methoxy(oxido)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]methanolate (PubChem CID 21457165) has the molecular formula C52H34CuN4O4 and a molecular weight of 842.41 g/mol. Its IUPAC name is copper (E)-methoxy-[(22E)-22-[methoxy(oxido)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]methanolate.

Molecular Properties

Compound Namecopper (E)-methoxy-[(22E)-22-[methoxy(oxido)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]methanolate
PubChem CID21457165
Molecular FormulaC52H34CuN4O4
Molecular Weight842.41 g/mol
Exact Mass841.19
IUPAC Namecopper (E)-methoxy-[(22E)-22-[methoxy(oxido)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]methanolate
SMILESCO/C([O-])=c1\cc2c(c\c1=C(\[O-])OC)/C1=C(\c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccccc6)C2=N1)C=C5)C=C4)C=C3.[Cu+2]
InChIInChI=1S/C52H36N4O4.Cu/c1-59-51(57)37-29-35-36(30-38(37)52(58)60-2)50-48(34-21-13-6-14-22-34)44-28-26-42(55-44)46(32-17-9-4-10-18-32)40-24-23-39(53-40)45(31-15-7-3-8-16-31)41-25-27-43(54-41)47(49(35)56-50)33-19-11-5-12-20-33;/h3-30,57-58H,1-2H3;/q;+2/p-2/b45-39-,45-41-,46-40-,46-42-,47-43-,48-44-,49-47-,50-48-,51-37+,52-38+;
InChIKeyZFPWAMJVEPKURL-SPDNQRTOSA-L
XLogP6.78
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.41
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze copper (E)-methoxy-[(22E)-22-[methoxy(oxido)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]methanolate with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper (E)-methoxy-[(22E)-22-[methoxy(oxido)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]methanolate?
The IUPAC name of copper (E)-methoxy-[(22E)-22-[methoxy(oxido)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]methanolate (CID 21457165) is copper (E)-methoxy-[(22E)-22-[methoxy(oxido)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]methanolate.
What is the SMILES notation for copper (E)-methoxy-[(22E)-22-[methoxy(oxido)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]methanolate?
The canonical SMILES for copper (E)-methoxy-[(22E)-22-[methoxy(oxido)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]methanolate is CO/C([O-])=c1\cc2c(c\c1=C(\[O-])OC)/C1=C(\c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccccc6)C2=N1)C=C5)C=C4)C=C3.[Cu+2].
What is the InChIKey of copper (E)-methoxy-[(22E)-22-[methoxy(oxido)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]methanolate?
The InChIKey is ZFPWAMJVEPKURL-SPDNQRTOSA-L. The full InChI is InChI=1S/C52H36N4O4.Cu/c1-59-51(57)37-29-35-36(30-38(37)52(58)60-2)50-48(34-21-13-6-14-22-34)44-28-26-42(55-44)46(32-17-9-4-10-18-32)40-24-23-39(53-40)45(31-15-7-3-8-16-31)41-25-27-43(54-41)47(49(35)56-50)33-19-11-5-12-20-33;/h3-30,57-58H,1-2H3;/q;+2/p-2/b45-39-,45-41-,46-40-,46-42-,47-43-,48-44-,49-47-,50-48-,51-37+,52-38+;.
What are the key properties of copper (E)-methoxy-[(22E)-22-[methoxy(oxido)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]methanolate?
copper (E)-methoxy-[(22E)-22-[methoxy(oxido)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]methanolate has a molecular weight of 842.41 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper (E)-methoxy-[(22E)-22-[methoxy(oxido)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]methanolate is sourced from PubChem (CID 21457165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).