copper;2-nitro-5,10,15,20-tetraphenylporphyrin

C44H27CuN5O2 — CID 174636839

IUPACcopper;2-nitro-5,10,15,20-tetraphenylporphyrin
SMILESO=[N+]([O-])C1=CC2=N/C1=C(/c1ccccc1)C1=N/C(=C(/c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=N\C(=C/2c2ccccc2)C=C4)C=C3)C=C1.[Cu]
InChIInChI=1S/C44H27N5O2.Cu/c50-49(51)39-27-38-42(30-17-9-3-10-18-30)36-24-23-34(46-36)40(28-13-5-1-6-14-28)32-21-22-33(45-32)41(29-15-7-2-8-16-29)35-25-26-37(47-35)43(44(39)48-38)31-19-11-4-12-20-31;/h1-27H;/b40-32-,40-34-,41-33-,41-35-,42-36-,42-38-,43-37-,44-43-;
InChIKeyXMAJSCSWQADWDX-SHKHMHAWSA-N
MW721.28 g/mol
LogP9.29
Rot. Bonds5

About copper;2-nitro-5,10,15,20-tetraphenylporphyrin

copper;2-nitro-5,10,15,20-tetraphenylporphyrin (PubChem CID 174636839) has the molecular formula C44H27CuN5O2 and a molecular weight of 721.28 g/mol. Its IUPAC name is copper;2-nitro-5,10,15,20-tetraphenylporphyrin.

Molecular Properties

Compound Namecopper;2-nitro-5,10,15,20-tetraphenylporphyrin
PubChem CID174636839
Molecular FormulaC44H27CuN5O2
Molecular Weight721.28 g/mol
Exact Mass720.15
IUPAC Namecopper;2-nitro-5,10,15,20-tetraphenylporphyrin
SMILESO=[N+]([O-])C1=CC2=N/C1=C(/c1ccccc1)C1=N/C(=C(/c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=N\C(=C/2c2ccccc2)C=C4)C=C3)C=C1.[Cu]
InChIInChI=1S/C44H27N5O2.Cu/c50-49(51)39-27-38-42(30-17-9-3-10-18-30)36-24-23-34(46-36)40(28-13-5-1-6-14-28)32-21-22-33(45-32)41(29-15-7-2-8-16-29)35-25-26-37(47-35)43(44(39)48-38)31-19-11-4-12-20-31;/h1-27H;/b40-32-,40-34-,41-33-,41-35-,42-36-,42-38-,43-37-,44-43-;
InChIKeyXMAJSCSWQADWDX-SHKHMHAWSA-N
XLogP9.29
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.28
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[10-(4-aminophenyl)-15,20-diphenylporphyrin-5-yl]aniline
CID 174830823
4-(10,15,20-triphenylporphyrin-2-yl)aniline
CID 174699434
3-(10,15,20-triphenylporphyrin-5-yl)phenanthrene-9,10-diol
CID 135746572
(5Z,14Z,19Z)-10,10-dimethyl-5,15,20-triphenyl-21H-porphyrin
CID 136832644
2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid
CID 67840169
2-nitro-3,5,7,8-tetraphenylporphyrin
CID 174442972
3-diazo-5,10,15,20-tetraphenylporphyrin-22-id-2-olate;nickel(2+)
CID 12000546
trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]porphyrin-5-yl]phenyl]azanium
CID 70813775
3-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]aniline
CID 67838980
22-chloro-2,7,12,17-tetraphenyl-21,23,24,25-tetraza-22-gallahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
CID 16690519
4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one
CID 51353535
(E)-1-(1-methyl-2-pyridinylidene)-3-(5,10,15,20-tetraphenylporphyrin-23-ium-2-yl)prop-2-en-1-ol
CID 137147525

Frequently Asked Questions

What is the IUPAC name of copper;2-nitro-5,10,15,20-tetraphenylporphyrin?
The IUPAC name of copper;2-nitro-5,10,15,20-tetraphenylporphyrin (CID 174636839) is copper;2-nitro-5,10,15,20-tetraphenylporphyrin.
What is the SMILES notation for copper;2-nitro-5,10,15,20-tetraphenylporphyrin?
The canonical SMILES for copper;2-nitro-5,10,15,20-tetraphenylporphyrin is O=[N+]([O-])C1=CC2=N/C1=C(/c1ccccc1)C1=N/C(=C(/c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=N\C(=C/2c2ccccc2)C=C4)C=C3)C=C1.[Cu].
What is the InChIKey of copper;2-nitro-5,10,15,20-tetraphenylporphyrin?
The InChIKey is XMAJSCSWQADWDX-SHKHMHAWSA-N. The full InChI is InChI=1S/C44H27N5O2.Cu/c50-49(51)39-27-38-42(30-17-9-3-10-18-30)36-24-23-34(46-36)40(28-13-5-1-6-14-28)32-21-22-33(45-32)41(29-15-7-2-8-16-29)35-25-26-37(47-35)43(44(39)48-38)31-19-11-4-12-20-31;/h1-27H;/b40-32-,40-34-,41-33-,41-35-,42-36-,42-38-,43-37-,44-43-;.
What are the key properties of copper;2-nitro-5,10,15,20-tetraphenylporphyrin?
copper;2-nitro-5,10,15,20-tetraphenylporphyrin has a molecular weight of 721.28 g/mol, XLogP of 9.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-nitro-5,10,15,20-tetraphenylporphyrin is sourced from PubChem (CID 174636839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).