2-[4-[15-[4-[2-(3-tert-butyl-5-iodophenyl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl-trimethylsilane;nickel(2+)

C67H59IN4NiSi — CID 15977422

About 2-[4-[15-[4-[2-(3-tert-butyl-5-iodophenyl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl-trimethylsilane;nickel(2+)

2-[4-[15-[4-[2-(3-tert-butyl-5-iodophenyl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl-trimethylsilane;nickel(2+) (PubChem CID 15977422) has the molecular formula C67H59IN4NiSi and a molecular weight of 1133.92 g/mol. Its IUPAC name is 2-[4-[15-[4-[2-(3-tert-butyl-5-iodophenyl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl-trimethylsilane;nickel(2+).

Molecular Properties

• Compound Name: 2-[4-[15-[4-[2-(3-tert-butyl-5-iodophenyl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl-trimethylsilane;nickel(2+)
• PubChem CID: 15977422
• Molecular Formula: C67H59IN4NiSi
• Molecular Weight: 1133.92 g/mol
• Exact Mass: 1132.29
• IUPAC Name: 2-[4-[15-[4-[2-(3-tert-butyl-5-iodophenyl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl-trimethylsilane;nickel(2+)
• SMILES: Cc1cc(C)c(-c2c3nc(c(-c4ccc(C#C[Si](C)(C)C)cc4)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(C#Cc6cc(I)cc(C(C)(C)C)c6)cc5)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Ni+2]
• InChI: InChI=1S/C67H59IN4Si.Ni/c1-40-33-42(3)61(43(4)34-40)65-57-27-23-53(69-57)63(49-19-15-46(16-20-49)13-14-48-37-51(67(7,8)9)39-52(68)38-48)54-24-28-58(70-54)66(62-44(5)35-41(2)36-45(62)6)60-30-26-56(72-60)64(55-25-29-59(65)71-55)50-21-17-47(18-22-50)31-32-73(10,11)12;/h15-30,33-39H,1-12H3;/q-2;+2/b63-53-,63-54-,64-55-,64-56-,65-57+,65-59+,66-58+,66-60+
• InChIKey: CBKWWNYDUNGZMR-XLJGJJEGSA-N
• XLogP: 16.96
• TPSA: 53.98 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.92
LogP ≤ 5	16.96
H-Bond Donors ≤ 5	0
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-[15-[4-[2-(3-tert-butyl-5-iodophenyl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl-trimethylsilane;nickel(2+)?

The IUPAC name of 2-[4-[15-[4-[2-(3-tert-butyl-5-iodophenyl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl-trimethylsilane;nickel(2+) (CID 15977422) is 2-[4-[15-[4-[2-(3-tert-butyl-5-iodophenyl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl-trimethylsilane;nickel(2+).

What is the SMILES notation for 2-[4-[15-[4-[2-(3-tert-butyl-5-iodophenyl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl-trimethylsilane;nickel(2+)?

The canonical SMILES for 2-[4-[15-[4-[2-(3-tert-butyl-5-iodophenyl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl-trimethylsilane;nickel(2+) is Cc1cc(C)c(-c2c3nc(c(-c4ccc(C#C[Si](C)(C)C)cc4)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(C#Cc6cc(I)cc(C(C)(C)C)c6)cc5)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Ni+2].

What is the InChIKey of 2-[4-[15-[4-[2-(3-tert-butyl-5-iodophenyl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl-trimethylsilane;nickel(2+)?

The InChIKey is CBKWWNYDUNGZMR-XLJGJJEGSA-N. The full InChI is InChI=1S/C67H59IN4Si.Ni/c1-40-33-42(3)61(43(4)34-40)65-57-27-23-53(69-57)63(49-19-15-46(16-20-49)13-14-48-37-51(67(7,8)9)39-52(68)38-48)54-24-28-58(70-54)66(62-44(5)35-41(2)36-45(62)6)60-30-26-56(72-60)64(55-25-29-59(65)71-55)50-21-17-47(18-22-50)31-32-73(10,11)12;/h15-30,33-39H,1-12H3;/q-2;+2/b63-53-,63-54-,64-55-,64-56-,65-57+,65-59+,66-58+,66-60+;.

What are the key properties of 2-[4-[15-[4-[2-(3-tert-butyl-5-iodophenyl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl-trimethylsilane;nickel(2+)?

2-[4-[15-[4-[2-(3-tert-butyl-5-iodophenyl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl-trimethylsilane;nickel(2+) has a molecular weight of 1133.92 g/mol, XLogP of 16.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[15-[4-[2-(3-tert-butyl-5-iodophenyl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl-trimethylsilane;nickel(2+) is sourced from PubChem (CID 15977422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).