tricopper;[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;tetrakis((Z)-4-oxopent-2-en-2-olate);4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenol

C50H50Cu3N4O10 — CID 139049074

IUPACtricopper;[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;tetrakis((Z)-4-oxopent-2-en-2-olate);4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenol
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].Oc1ccc(/C(=C2\C=CC=N2)c2ccc[n-]2)cc1.[Cu+2].[Cu+2].[Cu+2].[H][O+]=C1C=CC(=C(c2ccc[n-]2)c2ccc[n-]2)C=C1
InChIInChI=1S/2C15H11N2O.4C5H8O2.3Cu/c2*18-12-7-5-11(6-8-12)15(13-3-1-9-16-13)14-4-2-10-17-14;4*1-4(6)3-5(2)7;;;/h2*1-10H,(H-,16,17,18);4*3,6H,1-2H3;;;/q2*-1;;;;;3*+2/p-4/b;;4*4-3-;;;
InChIKeyMYCMNMOPHFEYAR-UHBDVODESA-J
MW1057.61 g/mol
LogP4.17
Rot. Bonds8

About tricopper;[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;tetrakis((Z)-4-oxopent-2-en-2-olate);4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenol

tricopper;[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;tetrakis((Z)-4-oxopent-2-en-2-olate);4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenol (PubChem CID 139049074) has the molecular formula C50H50Cu3N4O10 and a molecular weight of 1057.61 g/mol. Its IUPAC name is tricopper;[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;tetrakis((Z)-4-oxopent-2-en-2-olate);4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenol.

Molecular Properties

Compound Nametricopper;[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;tetrakis((Z)-4-oxopent-2-en-2-olate);4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenol
PubChem CID139049074
Molecular FormulaC50H50Cu3N4O10
Molecular Weight1057.61 g/mol
Exact Mass1055.14
IUPAC Nametricopper;[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;tetrakis((Z)-4-oxopent-2-en-2-olate);4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenol
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].Oc1ccc(/C(=C2\C=CC=N2)c2ccc[n-]2)cc1.[Cu+2].[Cu+2].[Cu+2].[H][O+]=C1C=CC(=C(c2ccc[n-]2)c2ccc[n-]2)C=C1
InChIInChI=1S/2C15H11N2O.4C5H8O2.3Cu/c2*18-12-7-5-11(6-8-12)15(13-3-1-9-16-13)14-4-2-10-17-14;4*1-4(6)3-5(2)7;;;/h2*1-10H,(H-,16,17,18);4*3,6H,1-2H3;;;/q2*-1;;;;;3*+2/p-4/b;;4*4-3-;;;
InChIKeyMYCMNMOPHFEYAR-UHBDVODESA-J
XLogP4.17
TPSA256.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001057.61
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(10Z,14Z)-10,15-bis(4-hydroxyphenyl)-20-(4-oxocyclohexa-2,5-dien-1-ylidene)-21,22,23,24-tetrahydroporphyrin-5-ylidene]cyclohexa-2,5-dien-1-one
CID 5481276
4-Hydroxyphenyl-tris(methylpyridinium)acetato-manganese-porphine triacetate
CID 136075268
(Z)-4-(4-but-2-en-2-ylphenyl)-4-hydroxybut-3-en-2-one;iridium;bis(2-phenylpyridine)
CID 58904123
iridium;bis(2-phenylpyridine);4-[2-(2H-pyrrol-2-ylmethylideneamino)ethyl]phenol
CID 59294188
Iridium(3+);bis(2-phenylpyridine);4-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyl]phenol
CID 59294210
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-[2-(2H-pyrrol-2-ylmethylideneamino)ethyl]phenol
CID 59294212
6-(4-Hydroxyphenyl)hexane-2,4-diol;iridium;2-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)benzene-2-id-1-yl]pyridine
CID 59342981
3-[(4-Hydroxyphenyl)methyl]pentane-2,4-diol;iridium;bis(2-phenylpyridine)
CID 59748546
6-(4-Hydroxyphenyl)hexane-2,4-diol;iridium;bis(2-phenylpyridine)
CID 59748549
(2-Hydroxy-5-methylphenyl)-diphenylphosphanium;iridium;bis(2-phenylpyridine)
CID 59800382
(5Z)-5-[[3,4-diethyl-5-[(Z)-(3-ethyl-4,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-1-id-2-yl]methylidene]-4-ethyl-3-methylpyrrol-1-id-2-one;iridium;2-(6-pyridin-2-yl-2-pyridinyl)phenol
CID 135975714
4-[10,20-Bis(4-hydroxyphenyl)-15-pyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenol
CID 135985043

Frequently Asked Questions

What is the IUPAC name of tricopper;[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;tetrakis((Z)-4-oxopent-2-en-2-olate);4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenol?
The IUPAC name of tricopper;[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;tetrakis((Z)-4-oxopent-2-en-2-olate);4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenol (CID 139049074) is tricopper;[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;tetrakis((Z)-4-oxopent-2-en-2-olate);4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenol.
What is the SMILES notation for tricopper;[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;tetrakis((Z)-4-oxopent-2-en-2-olate);4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenol?
The canonical SMILES for tricopper;[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;tetrakis((Z)-4-oxopent-2-en-2-olate);4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenol is CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].Oc1ccc(/C(=C2\C=CC=N2)c2ccc[n-]2)cc1.[Cu+2].[Cu+2].[Cu+2].[H][O+]=C1C=CC(=C(c2ccc[n-]2)c2ccc[n-]2)C=C1.
What is the InChIKey of tricopper;[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;tetrakis((Z)-4-oxopent-2-en-2-olate);4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenol?
The InChIKey is MYCMNMOPHFEYAR-UHBDVODESA-J. The full InChI is InChI=1S/2C15H11N2O.4C5H8O2.3Cu/c2*18-12-7-5-11(6-8-12)15(13-3-1-9-16-13)14-4-2-10-17-14;4*1-4(6)3-5(2)7;;;/h2*1-10H,(H-,16,17,18);4*3,6H,1-2H3;;;/q2*-1;;;;;3*+2/p-4/b;;4*4-3-;;;.
What are the key properties of tricopper;[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;tetrakis((Z)-4-oxopent-2-en-2-olate);4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenol?
tricopper;[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;tetrakis((Z)-4-oxopent-2-en-2-olate);4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenol has a molecular weight of 1057.61 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tricopper;[4-[di(pyrrol-1-id-2-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium;tetrakis((Z)-4-oxopent-2-en-2-olate);4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenol is sourced from PubChem (CID 139049074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).