2-[4-[10-(4-iodophenyl)-15-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-tri(propan-2-yl)silane

C63H63IN4Si2 — CID 135427055

About 2-[4-[10-(4-iodophenyl)-15-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-tri(propan-2-yl)silane

2-[4-[10-(4-iodophenyl)-15-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-tri(propan-2-yl)silane (PubChem CID 135427055) has the molecular formula C63H63IN4Si2 and a molecular weight of 1059.30 g/mol. Its IUPAC name is 2-[4-[10-(4-iodophenyl)-15-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 2-[4-[10-(4-iodophenyl)-15-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-tri(propan-2-yl)silane
• PubChem CID: 135427055
• Molecular Formula: C63H63IN4Si2
• Molecular Weight: 1059.30 g/mol
• Exact Mass: 1058.36
• IUPAC Name: 2-[4-[10-(4-iodophenyl)-15-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-tri(propan-2-yl)silane
• SMILES: Cc1cc(C)c(-c2c3nc(c(-c4ccc(C#C[Si](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc4)c4nc(c(-c5ccc(I)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
• InChI: InChI=1S/C63H63IN4Si2/c1-39(2)70(40(3)4,41(5)6)36-34-46-15-19-48(20-16-46)60-51-25-26-53(65-51)61(47-17-13-45(14-18-47)33-35-69(10,11)12)55-29-31-57(67-55)63(59-43(8)37-42(7)38-44(59)9)58-32-30-56(68-58)62(54-28-27-52(60)66-54)49-21-23-50(64)24-22-49/h13-32,37-41,65,68H,1-12H3/b60-51-,60-52-,61-53-,61-55-,62-54-,62-56-,63-57+,63-58+
• InChIKey: SGOKMSBZPJWDPR-JEJMPZFESA-N
• XLogP: 17.65
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.30
LogP ≤ 5	17.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-(4-iodophenyl)-15-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-tri(propan-2-yl)silane?

The IUPAC name of 2-[4-[10-(4-iodophenyl)-15-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-tri(propan-2-yl)silane (CID 135427055) is 2-[4-[10-(4-iodophenyl)-15-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-tri(propan-2-yl)silane.

What is the SMILES notation for 2-[4-[10-(4-iodophenyl)-15-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-tri(propan-2-yl)silane?

The canonical SMILES for 2-[4-[10-(4-iodophenyl)-15-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-tri(propan-2-yl)silane is Cc1cc(C)c(-c2c3nc(c(-c4ccc(C#C[Si](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc4)c4nc(c(-c5ccc(I)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1.

What is the InChIKey of 2-[4-[10-(4-iodophenyl)-15-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-tri(propan-2-yl)silane?

The InChIKey is SGOKMSBZPJWDPR-JEJMPZFESA-N. The full InChI is InChI=1S/C63H63IN4Si2/c1-39(2)70(40(3)4,41(5)6)36-34-46-15-19-48(20-16-46)60-51-25-26-53(65-51)61(47-17-13-45(14-18-47)33-35-69(10,11)12)55-29-31-57(67-55)63(59-43(8)37-42(7)38-44(59)9)58-32-30-56(68-58)62(54-28-27-52(60)66-54)49-21-23-50(64)24-22-49/h13-32,37-41,65,68H,1-12H3/b60-51-,60-52-,61-53-,61-55-,62-54-,62-56-,63-57+,63-58+.

What are the key properties of 2-[4-[10-(4-iodophenyl)-15-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-tri(propan-2-yl)silane?

2-[4-[10-(4-iodophenyl)-15-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 1059.30 g/mol, XLogP of 17.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10-(4-iodophenyl)-15-(2,4,6-trimethylphenyl)-20-[4-(2-trimethylsilylethynyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 135427055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).