trimethyl-[2-[4-[5,10,15-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-2-yl]phenyl]ethynyl]silane

C58H56N4Si — CID 136741827

About trimethyl-[2-[4-[5,10,15-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-2-yl]phenyl]ethynyl]silane

trimethyl-[2-[4-[5,10,15-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-2-yl]phenyl]ethynyl]silane (PubChem CID 136741827) has the molecular formula C58H56N4Si and a molecular weight of 837.20 g/mol. Its IUPAC name is trimethyl-[2-[4-[5,10,15-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-2-yl]phenyl]ethynyl]silane.

Molecular Properties

• Compound Name: trimethyl-[2-[4-[5,10,15-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-2-yl]phenyl]ethynyl]silane
• PubChem CID: 136741827
• Molecular Formula: C58H56N4Si
• Molecular Weight: 837.20 g/mol
• Exact Mass: 836.43
• IUPAC Name: trimethyl-[2-[4-[5,10,15-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-2-yl]phenyl]ethynyl]silane
• SMILES: Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(cc5[nH]c2cc5-c2ccc(C#C[Si](C)(C)C)cc2)C=C4)C=C3)c(C)c1
• InChI: InChI=1S/C58H56N4Si/c1-33-25-36(4)53(37(5)26-33)56-46-18-17-44(59-46)31-51-45(43-15-13-42(14-16-43)23-24-63(10,11)12)32-52(62-51)58(55-40(8)29-35(3)30-41(55)9)50-22-21-49(61-50)57(48-20-19-47(56)60-48)54-38(6)27-34(2)28-39(54)7/h13-22,25-32,60,62H,1-12H3/b44-31-,51-31-,56-46+,56-47+,57-48+,57-49+,58-50+,58-52+
• InChIKey: DJIOIJXUHGLUGS-HXXHITLCSA-N
• XLogP: 15.33
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.20
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[4-[5,10,15-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-2-yl]phenyl]ethynyl]silane?

The IUPAC name of trimethyl-[2-[4-[5,10,15-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-2-yl]phenyl]ethynyl]silane (CID 136741827) is trimethyl-[2-[4-[5,10,15-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-2-yl]phenyl]ethynyl]silane.

What is the SMILES notation for trimethyl-[2-[4-[5,10,15-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-2-yl]phenyl]ethynyl]silane?

The canonical SMILES for trimethyl-[2-[4-[5,10,15-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-2-yl]phenyl]ethynyl]silane is Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(cc5[nH]c2cc5-c2ccc(C#C[Si](C)(C)C)cc2)C=C4)C=C3)c(C)c1.

What is the InChIKey of trimethyl-[2-[4-[5,10,15-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-2-yl]phenyl]ethynyl]silane?

The InChIKey is DJIOIJXUHGLUGS-HXXHITLCSA-N. The full InChI is InChI=1S/C58H56N4Si/c1-33-25-36(4)53(37(5)26-33)56-46-18-17-44(59-46)31-51-45(43-15-13-42(14-16-43)23-24-63(10,11)12)32-52(62-51)58(55-40(8)29-35(3)30-41(55)9)50-22-21-49(61-50)57(48-20-19-47(56)60-48)54-38(6)27-34(2)28-39(54)7/h13-22,25-32,60,62H,1-12H3/b44-31-,51-31-,56-46+,56-47+,57-48+,57-49+,58-50+,58-52+.

What are the key properties of trimethyl-[2-[4-[5,10,15-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-2-yl]phenyl]ethynyl]silane?

trimethyl-[2-[4-[5,10,15-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-2-yl]phenyl]ethynyl]silane has a molecular weight of 837.20 g/mol, XLogP of 15.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[2-[4-[5,10,15-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-2-yl]phenyl]ethynyl]silane is sourced from PubChem (CID 136741827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).