1-(22,23-dihydro-21H-porphyrin-2-ylidene)guanidine

C21H17N7 — CID 173111212

IUPAC1-(22,23-dihydro-21H-porphyrin-2-ylidene)guanidine
SMILES[H]/N=C(\N)N=C1C=C2/C=c3/cc/c([nH]3)=C/c3ccc([nH]3)/C=C3/C=CC(=N3)/C=C/1N2
InChIInChI=1S/C21H17N7/c22-21(23)28-20-11-18-9-16-4-3-14(25-16)7-12-1-2-13(24-12)8-15-5-6-17(26-15)10-19(20)27-18/h1-11,24-25,27H,(H3,22,23)/b14-7-,15-8-,16-9-,19-10-,28-20?
InChIKeyBMRNLZXVKIMFSP-CIFBFORGSA-N
MW367.42 g/mol
LogP1.02
Rot. Bonds

About 1-(22,23-dihydro-21H-porphyrin-2-ylidene)guanidine

1-(22,23-dihydro-21H-porphyrin-2-ylidene)guanidine (PubChem CID 173111212) has the molecular formula C21H17N7 and a molecular weight of 367.42 g/mol. Its IUPAC name is 1-(22,23-dihydro-21H-porphyrin-2-ylidene)guanidine.

Molecular Properties

Compound Name1-(22,23-dihydro-21H-porphyrin-2-ylidene)guanidine
PubChem CID173111212
Molecular FormulaC21H17N7
Molecular Weight367.42 g/mol
Exact Mass367.15
IUPAC Name1-(22,23-dihydro-21H-porphyrin-2-ylidene)guanidine
SMILES[H]/N=C(\N)N=C1C=C2/C=c3/cc/c([nH]3)=C/c3ccc([nH]3)/C=C3/C=CC(=N3)/C=C/1N2
InChIInChI=1S/C21H17N7/c22-21(23)28-20-11-18-9-16-4-3-14(25-16)7-12-1-2-13(24-12)8-15-5-6-17(26-15)10-19(20)27-18/h1-11,24-25,27H,(H3,22,23)/b14-7-,15-8-,16-9-,19-10-,28-20?
InChIKeyBMRNLZXVKIMFSP-CIFBFORGSA-N
XLogP1.02
TPSA118.20 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(22,23-dihydro-21H-porphyrin-2-ylidene)guanidine?
The IUPAC name of 1-(22,23-dihydro-21H-porphyrin-2-ylidene)guanidine (CID 173111212) is 1-(22,23-dihydro-21H-porphyrin-2-ylidene)guanidine.
What is the SMILES notation for 1-(22,23-dihydro-21H-porphyrin-2-ylidene)guanidine?
The canonical SMILES for 1-(22,23-dihydro-21H-porphyrin-2-ylidene)guanidine is [H]/N=C(\N)N=C1C=C2/C=c3/cc/c([nH]3)=C/c3ccc([nH]3)/C=C3/C=CC(=N3)/C=C/1N2.
What is the InChIKey of 1-(22,23-dihydro-21H-porphyrin-2-ylidene)guanidine?
The InChIKey is BMRNLZXVKIMFSP-CIFBFORGSA-N. The full InChI is InChI=1S/C21H17N7/c22-21(23)28-20-11-18-9-16-4-3-14(25-16)7-12-1-2-13(24-12)8-15-5-6-17(26-15)10-19(20)27-18/h1-11,24-25,27H,(H3,22,23)/b14-7-,15-8-,16-9-,19-10-,28-20?.
What are the key properties of 1-(22,23-dihydro-21H-porphyrin-2-ylidene)guanidine?
1-(22,23-dihydro-21H-porphyrin-2-ylidene)guanidine has a molecular weight of 367.42 g/mol, XLogP of 1.02, 0 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(22,23-dihydro-21H-porphyrin-2-ylidene)guanidine is sourced from PubChem (CID 173111212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).