[3-(iminomethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methanimine

C46H28N6 — CID 15970710

IUPAC[3-(iminomethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methanimine
SMILESN=C=C1C(=C=N)/C2=C(\c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccccc6)C1=N2)C=C5)C=C4)C=C3
InChIInChI=1S/C46H28N6/c47-27-33-34(28-48)46-44(32-19-11-4-12-20-32)40-26-24-38(51-40)42(30-15-7-2-8-16-30)36-22-21-35(49-36)41(29-13-5-1-6-14-29)37-23-25-39(50-37)43(45(33)52-46)31-17-9-3-10-18-31/h1-26,47-48H/b41-35-,41-37-,42-36-,42-38-,43-39-,44-40-,45-43-,46-44-
InChIKeyZHBNPUDDNZSSFI-GBWGAWTRSA-N
MW664.77 g/mol
LogP9.48
Rot. Bonds4

About [3-(iminomethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methanimine

[3-(iminomethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methanimine (PubChem CID 15970710) has the molecular formula C46H28N6 and a molecular weight of 664.77 g/mol. Its IUPAC name is [3-(iminomethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methanimine.

Molecular Properties

Compound Name[3-(iminomethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methanimine
PubChem CID15970710
Molecular FormulaC46H28N6
Molecular Weight664.77 g/mol
Exact Mass664.24
IUPAC Name[3-(iminomethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methanimine
SMILESN=C=C1C(=C=N)/C2=C(\c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccccc6)C1=N2)C=C5)C=C4)C=C3
InChIInChI=1S/C46H28N6/c47-27-33-34(28-48)46-44(32-19-11-4-12-20-32)40-26-24-38(51-40)42(30-15-7-2-8-16-30)36-22-21-35(49-36)41(29-13-5-1-6-14-29)37-23-25-39(50-37)43(45(33)52-46)31-17-9-3-10-18-31/h1-26,47-48H/b41-35-,41-37-,42-36-,42-38-,43-39-,44-40-,45-43-,46-44-
InChIKeyZHBNPUDDNZSSFI-GBWGAWTRSA-N
XLogP9.48
TPSA97.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(iminomethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methanimine?
The IUPAC name of [3-(iminomethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methanimine (CID 15970710) is [3-(iminomethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methanimine.
What is the SMILES notation for [3-(iminomethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methanimine?
The canonical SMILES for [3-(iminomethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methanimine is N=C=C1C(=C=N)/C2=C(\c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccccc6)C1=N2)C=C5)C=C4)C=C3.
What is the InChIKey of [3-(iminomethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methanimine?
The InChIKey is ZHBNPUDDNZSSFI-GBWGAWTRSA-N. The full InChI is InChI=1S/C46H28N6/c47-27-33-34(28-48)46-44(32-19-11-4-12-20-32)40-26-24-38(51-40)42(30-15-7-2-8-16-30)36-22-21-35(49-36)41(29-13-5-1-6-14-29)37-23-25-39(50-37)43(45(33)52-46)31-17-9-3-10-18-31/h1-26,47-48H/b41-35-,41-37-,42-36-,42-38-,43-39-,44-40-,45-43-,46-44-.
What are the key properties of [3-(iminomethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methanimine?
[3-(iminomethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methanimine has a molecular weight of 664.77 g/mol, XLogP of 9.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(iminomethylidene)-5,10,15,20-tetraphenylporphyrin-2-ylidene]methanimine is sourced from PubChem (CID 15970710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).