copper (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanolate

C52H35CuN5O4 — CID 21457087

About copper (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanolate

copper (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanolate (PubChem CID 21457087) has the molecular formula C52H35CuN5O4 and a molecular weight of 857.43 g/mol. Its IUPAC name is copper (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanolate.

Molecular Properties

• Compound Name: copper (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanolate
• PubChem CID: 21457087
• Molecular Formula: C52H35CuN5O4
• Molecular Weight: 857.43 g/mol
• Exact Mass: 856.20
• IUPAC Name: copper (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanolate
• SMILES: CO/C([O-])=c1\c(N)c2c(c\c1=C(\[O-])OC)C1=N/C2=C(/c2ccccc2)C2=N/C(=C(/c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=N/C(=C\1c1ccccc1)C=C4)C=C3)C=C2.[Cu+2]
• InChI: InChI=1S/C52H37N5O4.Cu/c1-60-51(58)35-29-34-46(48(53)47(35)52(59)61-2)50-45(33-21-13-6-14-22-33)41-28-26-39(56-41)43(31-17-9-4-10-18-31)37-24-23-36(54-37)42(30-15-7-3-8-16-30)38-25-27-40(55-38)44(49(34)57-50)32-19-11-5-12-20-32;/h3-29,58-59H,53H2,1-2H3;/q;+2/p-2/b42-36-,42-38-,43-37-,43-39-,44-40-,45-41-,49-44-,50-45-,51-35+,52-47-
• InChIKey: XJRWDODUIHSEOW-UKQWOPJLSA-L
• XLogP: 6.36
• TPSA: 140.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.43
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanolate?

The IUPAC name of copper (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanolate (CID 21457087) is copper (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanolate.

What is the SMILES notation for copper (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanolate?

The canonical SMILES for copper (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanolate is CO/C([O-])=c1\c(N)c2c(c\c1=C(\[O-])OC)C1=N/C2=C(/c2ccccc2)C2=N/C(=C(/c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=N/C(=C\1c1ccccc1)C=C4)C=C3)C=C2.[Cu+2].

What is the InChIKey of copper (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanolate?

The InChIKey is XJRWDODUIHSEOW-UKQWOPJLSA-L. The full InChI is InChI=1S/C52H37N5O4.Cu/c1-60-51(58)35-29-34-46(48(53)47(35)52(59)61-2)50-45(33-21-13-6-14-22-33)41-28-26-39(56-41)43(31-17-9-4-10-18-31)37-24-23-36(54-37)42(30-15-7-3-8-16-30)38-25-27-40(55-38)44(49(34)57-50)32-19-11-5-12-20-32;/h3-29,58-59H,53H2,1-2H3;/q;+2/p-2/b42-36-,42-38-,43-37-,43-39-,44-40-,45-41-,49-44-,50-45-,51-35+,52-47-;.

What are the key properties of copper (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanolate?

copper (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanolate has a molecular weight of 857.43 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for copper (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanolate is sourced from PubChem (CID 21457087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).