copper 5-methoxy-14,19,24-tris(3-methoxyphenyl)-12,29,30-triaza-28-azanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3(8),4,6,9,11,13(31),14,16,18(30),19,21,23(29),24,26-pentadecaen-9-olate

C49H34CuN4O5 — CID 15967955

IUPACcopper 5-methoxy-14,19,24-tris(3-methoxyphenyl)-12,29,30-triaza-28-azanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3(8),4,6,9,11,13(31),14,16,18(30),19,21,23(29),24,26-pentadecaen-9-olate
SMILESCOc1cccc(/C2=C3\C=CC(=N3)/C(c3cccc(OC)c3)=C3/C=CC(=N3)/C(c3cccc(OC)c3)=c3/cc/c([n-]3)=c3/c4c(c([O-])c5ccc(OC)cc35)C=C2N=4)c1.[Cu+2]
InChIInChI=1S/C49H35N4O5.Cu/c1-55-30-11-5-8-27(22-30)44-37-16-17-38(50-37)45(28-9-6-12-31(23-28)56-2)40-20-21-42(52-40)47-35-25-33(58-4)14-15-34(35)49(54)36-26-43(53-48(36)47)46(41-19-18-39(44)51-41)29-10-7-13-32(24-29)57-3;/h5-26H,1-4H3,(H-,50,51,52,53,54);/q-1;+2/p-1/b44-37-,44-39-,45-38-,45-40-,46-41-,46-43-,47-42-;
InChIKeyTXHNPRJCEGGDNG-KUGGHGGQSA-M
MW822.38 g/mol
LogP7.22
Rot. Bonds7

About copper 5-methoxy-14,19,24-tris(3-methoxyphenyl)-12,29,30-triaza-28-azanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3(8),4,6,9,11,13(31),14,16,18(30),19,21,23(29),24,26-pentadecaen-9-olate

copper 5-methoxy-14,19,24-tris(3-methoxyphenyl)-12,29,30-triaza-28-azanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3(8),4,6,9,11,13(31),14,16,18(30),19,21,23(29),24,26-pentadecaen-9-olate (PubChem CID 15967955) has the molecular formula C49H34CuN4O5 and a molecular weight of 822.38 g/mol. Its IUPAC name is copper 5-methoxy-14,19,24-tris(3-methoxyphenyl)-12,29,30-triaza-28-azanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3(8),4,6,9,11,13(31),14,16,18(30),19,21,23(29),24,26-pentadecaen-9-olate.

Molecular Properties

Compound Namecopper 5-methoxy-14,19,24-tris(3-methoxyphenyl)-12,29,30-triaza-28-azanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3(8),4,6,9,11,13(31),14,16,18(30),19,21,23(29),24,26-pentadecaen-9-olate
PubChem CID15967955
Molecular FormulaC49H34CuN4O5
Molecular Weight822.38 g/mol
Exact Mass821.18
IUPAC Namecopper 5-methoxy-14,19,24-tris(3-methoxyphenyl)-12,29,30-triaza-28-azanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3(8),4,6,9,11,13(31),14,16,18(30),19,21,23(29),24,26-pentadecaen-9-olate
SMILESCOc1cccc(/C2=C3\C=CC(=N3)/C(c3cccc(OC)c3)=C3/C=CC(=N3)/C(c3cccc(OC)c3)=c3/cc/c([n-]3)=c3/c4c(c([O-])c5ccc(OC)cc35)C=C2N=4)c1.[Cu+2]
InChIInChI=1S/C49H35N4O5.Cu/c1-55-30-11-5-8-27(22-30)44-37-16-17-38(50-37)45(28-9-6-12-31(23-28)56-2)40-20-21-42(52-40)47-35-25-33(58-4)14-15-34(35)49(54)36-26-43(53-48(36)47)46(41-19-18-39(44)51-41)29-10-7-13-32(24-29)57-3;/h5-26H,1-4H3,(H-,50,51,52,53,54);/q-1;+2/p-1/b44-37-,44-39-,45-38-,45-40-,46-41-,46-43-,47-42-;
InChIKeyTXHNPRJCEGGDNG-KUGGHGGQSA-M
XLogP7.22
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.38
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze copper 5-methoxy-14,19,24-tris(3-methoxyphenyl)-12,29,30-triaza-28-azanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3(8),4,6,9,11,13(31),14,16,18(30),19,21,23(29),24,26-pentadecaen-9-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper 5-methoxy-14,19,24-tris(3-methoxyphenyl)-12,29,30-triaza-28-azanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3(8),4,6,9,11,13(31),14,16,18(30),19,21,23(29),24,26-pentadecaen-9-olate?
The IUPAC name of copper 5-methoxy-14,19,24-tris(3-methoxyphenyl)-12,29,30-triaza-28-azanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3(8),4,6,9,11,13(31),14,16,18(30),19,21,23(29),24,26-pentadecaen-9-olate (CID 15967955) is copper 5-methoxy-14,19,24-tris(3-methoxyphenyl)-12,29,30-triaza-28-azanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3(8),4,6,9,11,13(31),14,16,18(30),19,21,23(29),24,26-pentadecaen-9-olate.
What is the SMILES notation for copper 5-methoxy-14,19,24-tris(3-methoxyphenyl)-12,29,30-triaza-28-azanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3(8),4,6,9,11,13(31),14,16,18(30),19,21,23(29),24,26-pentadecaen-9-olate?
The canonical SMILES for copper 5-methoxy-14,19,24-tris(3-methoxyphenyl)-12,29,30-triaza-28-azanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3(8),4,6,9,11,13(31),14,16,18(30),19,21,23(29),24,26-pentadecaen-9-olate is COc1cccc(/C2=C3\C=CC(=N3)/C(c3cccc(OC)c3)=C3/C=CC(=N3)/C(c3cccc(OC)c3)=c3/cc/c([n-]3)=c3/c4c(c([O-])c5ccc(OC)cc35)C=C2N=4)c1.[Cu+2].
What is the InChIKey of copper 5-methoxy-14,19,24-tris(3-methoxyphenyl)-12,29,30-triaza-28-azanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3(8),4,6,9,11,13(31),14,16,18(30),19,21,23(29),24,26-pentadecaen-9-olate?
The InChIKey is TXHNPRJCEGGDNG-KUGGHGGQSA-M. The full InChI is InChI=1S/C49H35N4O5.Cu/c1-55-30-11-5-8-27(22-30)44-37-16-17-38(50-37)45(28-9-6-12-31(23-28)56-2)40-20-21-42(52-40)47-35-25-33(58-4)14-15-34(35)49(54)36-26-43(53-48(36)47)46(41-19-18-39(44)51-41)29-10-7-13-32(24-29)57-3;/h5-26H,1-4H3,(H-,50,51,52,53,54);/q-1;+2/p-1/b44-37-,44-39-,45-38-,45-40-,46-41-,46-43-,47-42-;.
What are the key properties of copper 5-methoxy-14,19,24-tris(3-methoxyphenyl)-12,29,30-triaza-28-azanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3(8),4,6,9,11,13(31),14,16,18(30),19,21,23(29),24,26-pentadecaen-9-olate?
copper 5-methoxy-14,19,24-tris(3-methoxyphenyl)-12,29,30-triaza-28-azanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3(8),4,6,9,11,13(31),14,16,18(30),19,21,23(29),24,26-pentadecaen-9-olate has a molecular weight of 822.38 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper 5-methoxy-14,19,24-tris(3-methoxyphenyl)-12,29,30-triaza-28-azanidaheptacyclo[23.2.1.110,13.115,18.120,23.02,11.03,8]hentriaconta-1,3(8),4,6,9,11,13(31),14,16,18(30),19,21,23(29),24,26-pentadecaen-9-olate is sourced from PubChem (CID 15967955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).