tributyl-[[4-[10,15,20-tris[4-[(tributylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium

C96H142N8+4 — CID 136785734

About tributyl-[[4-[10,15,20-tris[4-[(tributylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium

tributyl-[[4-[10,15,20-tris[4-[(tributylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium (PubChem CID 136785734) has the molecular formula C96H142N8+4 and a molecular weight of 1408.25 g/mol. Its IUPAC name is tributyl-[[4-[10,15,20-tris[4-[(tributylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium.

Molecular Properties

• Compound Name: tributyl-[[4-[10,15,20-tris[4-[(tributylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium
• PubChem CID: 136785734
• Molecular Formula: C96H142N8+4
• Molecular Weight: 1408.25 g/mol
• Exact Mass: 1407.13
• IUPAC Name: tributyl-[[4-[10,15,20-tris[4-[(tributylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium
• SMILES: CCCC[N+](CCCC)(CCCC)Cc1ccc(-c2c3nc(c(-c4ccc(C[N+](CCCC)(CCCC)CCCC)cc4)c4ccc([nH]4)c(-c4ccc(C[N+](CCCC)(CCCC)CCCC)cc4)c4nc(c(-c5ccc(C[N+](CCCC)(CCCC)CCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C96H142N8/c1-13-25-61-101(62-26-14-2,63-27-15-3)73-77-37-45-81(46-38-77)93-85-53-55-87(97-85)94(82-47-39-78(40-48-82)74-102(64-28-16-4,65-29-17-5)66-30-18-6)89-57-59-91(99-89)96(84-51-43-80(44-52-84)76-104(70-34-22-10,71-35-23-11)72-36-24-12)92-60-58-90(100-92)95(88-56-54-86(93)98-88)83-49-41-79(42-50-83)75-103(67-31-19-7,68-32-20-8)69-33-21-9/h37-60,97,100H,13-36,61-76H2,1-12H3/q+4/b93-85-,93-86-,94-87-,94-89-,95-88-,95-90-,96-91-,96-92-
• InChIKey: KIEVFYYCFCTXQO-XMQHCKRDSA-N
• XLogP: 26.19
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 48
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1408.25
LogP ≤ 5	26.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tributyl-[[4-[10,15,20-tris[4-[(tributylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium?

The IUPAC name of tributyl-[[4-[10,15,20-tris[4-[(tributylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium (CID 136785734) is tributyl-[[4-[10,15,20-tris[4-[(tributylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium.

What is the SMILES notation for tributyl-[[4-[10,15,20-tris[4-[(tributylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium?

The canonical SMILES for tributyl-[[4-[10,15,20-tris[4-[(tributylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium is CCCC[N+](CCCC)(CCCC)Cc1ccc(-c2c3nc(c(-c4ccc(C[N+](CCCC)(CCCC)CCCC)cc4)c4ccc([nH]4)c(-c4ccc(C[N+](CCCC)(CCCC)CCCC)cc4)c4nc(c(-c5ccc(C[N+](CCCC)(CCCC)CCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of tributyl-[[4-[10,15,20-tris[4-[(tributylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium?

The InChIKey is KIEVFYYCFCTXQO-XMQHCKRDSA-N. The full InChI is InChI=1S/C96H142N8/c1-13-25-61-101(62-26-14-2,63-27-15-3)73-77-37-45-81(46-38-77)93-85-53-55-87(97-85)94(82-47-39-78(40-48-82)74-102(64-28-16-4,65-29-17-5)66-30-18-6)89-57-59-91(99-89)96(84-51-43-80(44-52-84)76-104(70-34-22-10,71-35-23-11)72-36-24-12)92-60-58-90(100-92)95(88-56-54-86(93)98-88)83-49-41-79(42-50-83)75-103(67-31-19-7,68-32-20-8)69-33-21-9/h37-60,97,100H,13-36,61-76H2,1-12H3/q+4/b93-85-,93-86-,94-87-,94-89-,95-88-,95-90-,96-91-,96-92-.

What are the key properties of tributyl-[[4-[10,15,20-tris[4-[(tributylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium?

tributyl-[[4-[10,15,20-tris[4-[(tributylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium has a molecular weight of 1408.25 g/mol, XLogP of 26.19, 48 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tributyl-[[4-[10,15,20-tris[4-[(tributylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium is sourced from PubChem (CID 136785734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).