copper methyl 2,6,11,16-tetraphenyl-4,21-diaza-20,22-diazanidapentacyclo[15.2.1.13,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene-23-carboxylate

C45H30CuN4O2 — CID 11992043

IUPACcopper methyl 2,6,11,16-tetraphenyl-4,21-diaza-20,22-diazanidapentacyclo[15.2.1.13,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene-23-carboxylate
SMILESCOC(=O)C1c2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Cu+2]
InChIInChI=1S/C45H30N4O2.Cu/c1-51-45(50)42-43-40(30-18-10-4-11-19-30)36-26-24-34(47-36)38(28-14-6-2-7-15-28)32-22-23-33(46-32)39(29-16-8-3-9-17-29)35-25-27-37(48-35)41(44(42)49-43)31-20-12-5-13-21-31;/h2-27,42H,1H3;/q-2;+2
InChIKeyVTECDUWAEHEBNA-UHFFFAOYSA-N
MW722.31 g/mol
LogP9.71
Rot. Bonds5

About copper methyl 2,6,11,16-tetraphenyl-4,21-diaza-20,22-diazanidapentacyclo[15.2.1.13,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene-23-carboxylate

copper methyl 2,6,11,16-tetraphenyl-4,21-diaza-20,22-diazanidapentacyclo[15.2.1.13,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene-23-carboxylate (PubChem CID 11992043) has the molecular formula C45H30CuN4O2 and a molecular weight of 722.31 g/mol. Its IUPAC name is copper methyl 2,6,11,16-tetraphenyl-4,21-diaza-20,22-diazanidapentacyclo[15.2.1.13,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene-23-carboxylate.

Molecular Properties

Compound Namecopper methyl 2,6,11,16-tetraphenyl-4,21-diaza-20,22-diazanidapentacyclo[15.2.1.13,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene-23-carboxylate
PubChem CID11992043
Molecular FormulaC45H30CuN4O2
Molecular Weight722.31 g/mol
Exact Mass721.17
IUPAC Namecopper methyl 2,6,11,16-tetraphenyl-4,21-diaza-20,22-diazanidapentacyclo[15.2.1.13,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene-23-carboxylate
SMILESCOC(=O)C1c2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Cu+2]
InChIInChI=1S/C45H30N4O2.Cu/c1-51-45(50)42-43-40(30-18-10-4-11-19-30)36-26-24-34(47-36)38(28-14-6-2-7-15-28)32-22-23-33(46-32)39(29-16-8-3-9-17-29)35-25-27-37(48-35)41(44(42)49-43)31-20-12-5-13-21-31;/h2-27,42H,1H3;/q-2;+2
InChIKeyVTECDUWAEHEBNA-UHFFFAOYSA-N
XLogP9.71
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.31
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze copper methyl 2,6,11,16-tetraphenyl-4,21-diaza-20,22-diazanidapentacyclo[15.2.1.13,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene-23-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of copper methyl 2,6,11,16-tetraphenyl-4,21-diaza-20,22-diazanidapentacyclo[15.2.1.13,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene-23-carboxylate?
The IUPAC name of copper methyl 2,6,11,16-tetraphenyl-4,21-diaza-20,22-diazanidapentacyclo[15.2.1.13,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene-23-carboxylate (CID 11992043) is copper methyl 2,6,11,16-tetraphenyl-4,21-diaza-20,22-diazanidapentacyclo[15.2.1.13,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene-23-carboxylate.
What is the SMILES notation for copper methyl 2,6,11,16-tetraphenyl-4,21-diaza-20,22-diazanidapentacyclo[15.2.1.13,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene-23-carboxylate?
The canonical SMILES for copper methyl 2,6,11,16-tetraphenyl-4,21-diaza-20,22-diazanidapentacyclo[15.2.1.13,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene-23-carboxylate is COC(=O)C1c2nc1c(-c1ccccc1)c1ccc([n-]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([n-]3)c2-c2ccccc2)C=C1.[Cu+2].
What is the InChIKey of copper methyl 2,6,11,16-tetraphenyl-4,21-diaza-20,22-diazanidapentacyclo[15.2.1.13,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene-23-carboxylate?
The InChIKey is VTECDUWAEHEBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4O2.Cu/c1-51-45(50)42-43-40(30-18-10-4-11-19-30)36-26-24-34(47-36)38(28-14-6-2-7-15-28)32-22-23-33(46-32)39(29-16-8-3-9-17-29)35-25-27-37(48-35)41(44(42)49-43)31-20-12-5-13-21-31;/h2-27,42H,1H3;/q-2;+2.
What are the key properties of copper methyl 2,6,11,16-tetraphenyl-4,21-diaza-20,22-diazanidapentacyclo[15.2.1.13,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene-23-carboxylate?
copper methyl 2,6,11,16-tetraphenyl-4,21-diaza-20,22-diazanidapentacyclo[15.2.1.13,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene-23-carboxylate has a molecular weight of 722.31 g/mol, XLogP of 9.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper methyl 2,6,11,16-tetraphenyl-4,21-diaza-20,22-diazanidapentacyclo[15.2.1.13,5.17,10.112,15]tricosa-1,3,5,7,9,11,13,15(21),16,18-decaene-23-carboxylate is sourced from PubChem (CID 11992043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).