2-trimethylsilylethyl 10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carboxylate

C53H56N4O2Si — CID 136799178

IUPAC2-trimethylsilylethyl 10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carboxylate
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(C(=O)OCC[Si](C)(C)C)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C53H56N4O2Si/c1-29-23-32(4)46(33(5)24-29)49-38-13-15-40(54-38)50(47-34(6)25-30(2)26-35(47)7)42-17-19-44(56-42)52(53(58)59-21-22-60(10,11)12)45-20-18-43(57-45)51(41-16-14-39(49)55-41)48-36(8)27-31(3)28-37(48)9/h13-20,23-28,54,57H,21-22H2,1-12H3/b49-38+,49-39+,50-40+,50-42+,51-41+,51-43+,52-44+,52-45+
InChIKeyLSOKCXJYCYRDDD-PPGRHYGISA-N
MW809.14 g/mol
LogP13.93
Rot. Bonds7

About 2-trimethylsilylethyl 10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carboxylate

2-trimethylsilylethyl 10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carboxylate (PubChem CID 136799178) has the molecular formula C53H56N4O2Si and a molecular weight of 809.14 g/mol. Its IUPAC name is 2-trimethylsilylethyl 10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl 10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carboxylate
PubChem CID136799178
Molecular FormulaC53H56N4O2Si
Molecular Weight809.14 g/mol
Exact Mass808.42
IUPAC Name2-trimethylsilylethyl 10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carboxylate
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(C(=O)OCC[Si](C)(C)C)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C53H56N4O2Si/c1-29-23-32(4)46(33(5)24-29)49-38-13-15-40(54-38)50(47-34(6)25-30(2)26-35(47)7)42-17-19-44(56-42)52(53(58)59-21-22-60(10,11)12)45-20-18-43(57-45)51(41-16-14-39(49)55-41)48-36(8)27-31(3)28-37(48)9/h13-20,23-28,54,57H,21-22H2,1-12H3/b49-38+,49-39+,50-40+,50-42+,51-41+,51-43+,52-44+,52-45+
InChIKeyLSOKCXJYCYRDDD-PPGRHYGISA-N
XLogP13.93
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.14
LogP ≤ 513.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 135545252
10,20-bis(2,6-difluorophenyl)-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11050991
5,15-bis(2-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 135490543
5,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 102395901
6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene
CID 102221559
5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11029253
11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene
CID 177402176
diethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate
CID 137081848
10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene
CID 136746596
S-[[4-[15-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate
CID 136693237
N,N,3,5-tetramethyl-4-[10,15,20-tris[4-(dimethylamino)-2,6-dimethylphenyl]-21,23-dihydroporphyrin-5-yl]aniline
CID 137081692
3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
CID 11814204

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carboxylate?
The IUPAC name of 2-trimethylsilylethyl 10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carboxylate (CID 136799178) is 2-trimethylsilylethyl 10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl 10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl 10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carboxylate is Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(C(=O)OCC[Si](C)(C)C)c5ccc2[nH]5)C=C4)C=C3)c(C)c1.
What is the InChIKey of 2-trimethylsilylethyl 10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carboxylate?
The InChIKey is LSOKCXJYCYRDDD-PPGRHYGISA-N. The full InChI is InChI=1S/C53H56N4O2Si/c1-29-23-32(4)46(33(5)24-29)49-38-13-15-40(54-38)50(47-34(6)25-30(2)26-35(47)7)42-17-19-44(56-42)52(53(58)59-21-22-60(10,11)12)45-20-18-43(57-45)51(41-16-14-39(49)55-41)48-36(8)27-31(3)28-37(48)9/h13-20,23-28,54,57H,21-22H2,1-12H3/b49-38+,49-39+,50-40+,50-42+,51-41+,51-43+,52-44+,52-45+.
What are the key properties of 2-trimethylsilylethyl 10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carboxylate?
2-trimethylsilylethyl 10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carboxylate has a molecular weight of 809.14 g/mol, XLogP of 13.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carboxylate is sourced from PubChem (CID 136799178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).