3-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]prop-2-ynimidamide

C50H46N6 — CID 136675189

About 3-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]prop-2-ynimidamide

3-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]prop-2-ynimidamide (PubChem CID 136675189) has the molecular formula C50H46N6 and a molecular weight of 730.96 g/mol. Its IUPAC name is 3-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]prop-2-ynimidamide.

Molecular Properties

• Compound Name: 3-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]prop-2-ynimidamide
• PubChem CID: 136675189
• Molecular Formula: C50H46N6
• Molecular Weight: 730.96 g/mol
• Exact Mass: 730.38
• IUPAC Name: 3-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]prop-2-ynimidamide
• SMILES: [H]/N=C(\N)C#Cc1c2nc(c(-c3c(C)cc(C)cc3C)c3ccc([nH]3)c(-c3c(C)cc(C)cc3C)c3nc(c(-c4c(C)cc(C)cc4C)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C50H46N6/c1-26-20-29(4)45(30(5)21-26)48-38-13-11-36(53-38)35(10-19-44(51)52)37-12-14-39(54-37)49(46-31(6)22-27(2)23-32(46)7)41-16-18-43(56-41)50(42-17-15-40(48)55-42)47-33(8)24-28(3)25-34(47)9/h11-18,20-25,53,56H,1-9H3,(H3,51,52)/b36-35-,37-35-,48-38+,48-40+,49-39+,49-41+,50-42+,50-43+
• InChIKey: BNHFFHNOYJPQTR-PZSLYGRQSA-N
• XLogP: 11.72
• TPSA: 107.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.96
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]prop-2-ynimidamide?

The IUPAC name of 3-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]prop-2-ynimidamide (CID 136675189) is 3-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]prop-2-ynimidamide.

What is the SMILES notation for 3-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]prop-2-ynimidamide?

The canonical SMILES for 3-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]prop-2-ynimidamide is [H]/N=C(\N)C#Cc1c2nc(c(-c3c(C)cc(C)cc3C)c3ccc([nH]3)c(-c3c(C)cc(C)cc3C)c3nc(c(-c4c(C)cc(C)cc4C)c4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of 3-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]prop-2-ynimidamide?

The InChIKey is BNHFFHNOYJPQTR-PZSLYGRQSA-N. The full InChI is InChI=1S/C50H46N6/c1-26-20-29(4)45(30(5)21-26)48-38-13-11-36(53-38)35(10-19-44(51)52)37-12-14-39(54-37)49(46-31(6)22-27(2)23-32(46)7)41-16-18-43(56-41)50(42-17-15-40(48)55-42)47-33(8)24-28(3)25-34(47)9/h11-18,20-25,53,56H,1-9H3,(H3,51,52)/b36-35-,37-35-,48-38+,48-40+,49-39+,49-41+,50-42+,50-43+.

What are the key properties of 3-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]prop-2-ynimidamide?

3-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]prop-2-ynimidamide has a molecular weight of 730.96 g/mol, XLogP of 11.72, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]prop-2-ynimidamide is sourced from PubChem (CID 136675189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).