2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane

C52H74N4Si2 — CID 162097360

About 2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane

2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 162097360) has the molecular formula C52H74N4Si2 and a molecular weight of 811.36 g/mol. Its IUPAC name is 2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane
• PubChem CID: 162097360
• Molecular Formula: C52H74N4Si2
• Molecular Weight: 811.36 g/mol
• Exact Mass: 810.55
• IUPAC Name: 2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane
• SMILES: CCCCCc1c2nc(c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3nc(c(CCCCC)c4ccc([nH]4)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C52H74N4Si2/c1-15-17-19-21-41-45-23-27-49(53-45)43(31-33-57(35(3)4,36(5)6)37(7)8)51-29-25-47(55-51)42(22-20-18-16-2)48-26-30-52(56-48)44(50-28-24-46(41)54-50)32-34-58(38(9)10,39(11)12)40(13)14/h23-30,35-40,53,55H,15-22H2,1-14H3/b45-41-,46-41-,47-42-,48-42-,49-43-,50-44-,51-43-,52-44-
• InChIKey: GZXFPSCNKWZASR-INXFQSGYSA-N
• XLogP: 15.26
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.36
LogP ≤ 5	15.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane?

The IUPAC name of 2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane (CID 162097360) is 2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane.

What is the SMILES notation for 2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane?

The canonical SMILES for 2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane is CCCCCc1c2nc(c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3nc(c(CCCCC)c4ccc([nH]4)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of 2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane?

The InChIKey is GZXFPSCNKWZASR-INXFQSGYSA-N. The full InChI is InChI=1S/C52H74N4Si2/c1-15-17-19-21-41-45-23-27-49(53-45)43(31-33-57(35(3)4,36(5)6)37(7)8)51-29-25-47(55-51)42(22-20-18-16-2)48-26-30-52(56-48)44(50-28-24-46(41)54-50)32-34-58(38(9)10,39(11)12)40(13)14/h23-30,35-40,53,55H,15-22H2,1-14H3/b45-41-,46-41-,47-42-,48-42-,49-43-,50-44-,51-43-,52-44-.

What are the key properties of 2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane?

2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 811.36 g/mol, XLogP of 15.26, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 162097360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).