15-(1-tert-butylpyridin-1-ium-4-yl)-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin

C47H44N8+4 — CID 136719254

About 15-(1-tert-butylpyridin-1-ium-4-yl)-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin

15-(1-tert-butylpyridin-1-ium-4-yl)-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin (PubChem CID 136719254) has the molecular formula C47H44N8+4 and a molecular weight of 720.93 g/mol. Its IUPAC name is 15-(1-tert-butylpyridin-1-ium-4-yl)-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin.

Molecular Properties

• Compound Name: 15-(1-tert-butylpyridin-1-ium-4-yl)-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
• PubChem CID: 136719254
• Molecular Formula: C47H44N8+4
• Molecular Weight: 720.93 g/mol
• Exact Mass: 720.37
• IUPAC Name: 15-(1-tert-butylpyridin-1-ium-4-yl)-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
• SMILES: C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C(C)(C)C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc([nH]5)c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C47H43N8/c1-47(2,3)55-29-21-34(22-30-55)46-41-13-11-39(50-41)44(32-17-25-53(5)26-18-32)37-9-7-35(48-37)43(31-15-23-52(4)24-16-31)36-8-10-38(49-36)45(40-12-14-42(46)51-40)33-19-27-54(6)28-20-33/h7-30H,1-6H3,(H,48,49,50,51)/q+3/p+1/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-
• InChIKey: YBIHWPAQURGHAW-CRLDETFASA-O
• XLogP: 7.84
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.93
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-(1-tert-butylpyridin-1-ium-4-yl)-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin?

The IUPAC name of 15-(1-tert-butylpyridin-1-ium-4-yl)-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin (CID 136719254) is 15-(1-tert-butylpyridin-1-ium-4-yl)-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin.

What is the SMILES notation for 15-(1-tert-butylpyridin-1-ium-4-yl)-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin?

The canonical SMILES for 15-(1-tert-butylpyridin-1-ium-4-yl)-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C(C)(C)C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc([nH]5)c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 15-(1-tert-butylpyridin-1-ium-4-yl)-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin?

The InChIKey is YBIHWPAQURGHAW-CRLDETFASA-O. The full InChI is InChI=1S/C47H43N8/c1-47(2,3)55-29-21-34(22-30-55)46-41-13-11-39(50-41)44(32-17-25-53(5)26-18-32)37-9-7-35(48-37)43(31-15-23-52(4)24-16-31)36-8-10-38(49-36)45(40-12-14-42(46)51-40)33-19-27-54(6)28-20-33/h7-30H,1-6H3,(H,48,49,50,51)/q+3/p+1/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-.

What are the key properties of 15-(1-tert-butylpyridin-1-ium-4-yl)-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin?

15-(1-tert-butylpyridin-1-ium-4-yl)-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin has a molecular weight of 720.93 g/mol, XLogP of 7.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(1-tert-butylpyridin-1-ium-4-yl)-5,10,20-tris(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin is sourced from PubChem (CID 136719254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).