iron;bis(10,12,13,23-tetraphenyl-21H-porphyrin)

C88H60FeN8 — CID 87932024

IUPACiron;bis(10,12,13,23-tetraphenyl-21H-porphyrin)
SMILESC1=Cc2cc3c(-c4ccccc4)c(-c4ccccc4)c(c(-c4ccccc4)c4nc(cc5ccc(cc1n2)[nH]5)C=C4)n3-c1ccccc1.C1=Cc2cc3c(-c4ccccc4)c(-c4ccccc4)c(c(-c4ccccc4)c4nc(cc5ccc(cc1n2)[nH]5)C=C4)n3-c1ccccc1.[Fe]
InChIInChI=1S/2C44H30N4.Fe/c2*1-5-13-30(14-6-1)41-39-26-25-36(47-39)28-35-22-21-33(45-35)27-34-23-24-37(46-34)29-40-42(31-15-7-2-8-16-31)43(32-17-9-3-10-18-32)44(41)48(40)38-19-11-4-12-20-38;/h2*1-29,45H;/b2*33-27-,34-27-,35-28-,36-28-,37-29-,40-29-,41-39-,44-41-;
InChIKeyMZRJYZLRAZFWDL-CMOBWCOOSA-N
MW1285.35 g/mol
LogP22.24
Rot. Bonds8

About iron;bis(10,12,13,23-tetraphenyl-21H-porphyrin)

iron;bis(10,12,13,23-tetraphenyl-21H-porphyrin) (PubChem CID 87932024) has the molecular formula C88H60FeN8 and a molecular weight of 1285.35 g/mol. Its IUPAC name is iron;bis(10,12,13,23-tetraphenyl-21H-porphyrin).

Molecular Properties

Compound Nameiron;bis(10,12,13,23-tetraphenyl-21H-porphyrin)
PubChem CID87932024
Molecular FormulaC88H60FeN8
Molecular Weight1285.35 g/mol
Exact Mass1284.43
IUPAC Nameiron;bis(10,12,13,23-tetraphenyl-21H-porphyrin)
SMILESC1=Cc2cc3c(-c4ccccc4)c(-c4ccccc4)c(c(-c4ccccc4)c4nc(cc5ccc(cc1n2)[nH]5)C=C4)n3-c1ccccc1.C1=Cc2cc3c(-c4ccccc4)c(-c4ccccc4)c(c(-c4ccccc4)c4nc(cc5ccc(cc1n2)[nH]5)C=C4)n3-c1ccccc1.[Fe]
InChIInChI=1S/2C44H30N4.Fe/c2*1-5-13-30(14-6-1)41-39-26-25-36(47-39)28-35-22-21-33(45-35)27-34-23-24-37(46-34)29-40-42(31-15-7-2-8-16-31)43(32-17-9-3-10-18-32)44(41)48(40)38-19-11-4-12-20-38;/h2*1-29,45H;/b2*33-27-,34-27-,35-28-,36-28-,37-29-,40-29-,41-39-,44-41-;
InChIKeyMZRJYZLRAZFWDL-CMOBWCOOSA-N
XLogP22.24
TPSA93.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001285.35
LogP ≤ 522.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze iron;bis(10,12,13,23-tetraphenyl-21H-porphyrin) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of iron;bis(10,12,13,23-tetraphenyl-21H-porphyrin)?
The IUPAC name of iron;bis(10,12,13,23-tetraphenyl-21H-porphyrin) (CID 87932024) is iron;bis(10,12,13,23-tetraphenyl-21H-porphyrin).
What is the SMILES notation for iron;bis(10,12,13,23-tetraphenyl-21H-porphyrin)?
The canonical SMILES for iron;bis(10,12,13,23-tetraphenyl-21H-porphyrin) is C1=Cc2cc3c(-c4ccccc4)c(-c4ccccc4)c(c(-c4ccccc4)c4nc(cc5ccc(cc1n2)[nH]5)C=C4)n3-c1ccccc1.C1=Cc2cc3c(-c4ccccc4)c(-c4ccccc4)c(c(-c4ccccc4)c4nc(cc5ccc(cc1n2)[nH]5)C=C4)n3-c1ccccc1.[Fe].
What is the InChIKey of iron;bis(10,12,13,23-tetraphenyl-21H-porphyrin)?
The InChIKey is MZRJYZLRAZFWDL-CMOBWCOOSA-N. The full InChI is InChI=1S/2C44H30N4.Fe/c2*1-5-13-30(14-6-1)41-39-26-25-36(47-39)28-35-22-21-33(45-35)27-34-23-24-37(46-34)29-40-42(31-15-7-2-8-16-31)43(32-17-9-3-10-18-32)44(41)48(40)38-19-11-4-12-20-38;/h2*1-29,45H;/b2*33-27-,34-27-,35-28-,36-28-,37-29-,40-29-,41-39-,44-41-;.
What are the key properties of iron;bis(10,12,13,23-tetraphenyl-21H-porphyrin)?
iron;bis(10,12,13,23-tetraphenyl-21H-porphyrin) has a molecular weight of 1285.35 g/mol, XLogP of 22.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron;bis(10,12,13,23-tetraphenyl-21H-porphyrin) is sourced from PubChem (CID 87932024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).