tert-butyl N-[3-[10,20-bis[3,5-bis(2-trimethylsilylethynyl)phenyl]-21,24-dihydroporphyrin-5-yl]prop-2-ynyl]carbamate

C60H65N5O2Si4 — CID 166568576

IUPACtert-butyl N-[3-[10,20-bis[3,5-bis(2-trimethylsilylethynyl)phenyl]-21,24-dihydroporphyrin-5-yl]prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1c2nc(c(-c3cc(C#C[Si](C)(C)C)cc(C#C[Si](C)(C)C)c3)c3nc(cc4ccc([nH]4)c(-c4cc(C#C[Si](C)(C)C)cc(C#C[Si](C)(C)C)c4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C60H65N5O2Si4/c1-60(2,3)67-59(66)61-30-16-17-50-51-22-24-55(64-51)57(46-37-42(26-31-68(4,5)6)35-43(38-46)27-32-69(7,8)9)53-20-18-48(62-53)41-49-19-21-54(63-49)58(56-25-23-52(50)65-56)47-39-44(28-33-70(10,11)12)36-45(40-47)29-34-71(13,14)15/h18-25,35-41,62,64H,30H2,1-15H3,(H,61,66)/b48-41-,49-41-,51-50-,52-50-,57-53-,57-55-,58-54-,58-56-
InChIKeyQGEFJIUVJIVKBO-NQYXYXIVSA-N
MW1000.56 g/mol
LogP13.78
Rot. Bonds3

About tert-butyl N-[3-[10,20-bis[3,5-bis(2-trimethylsilylethynyl)phenyl]-21,24-dihydroporphyrin-5-yl]prop-2-ynyl]carbamate

tert-butyl N-[3-[10,20-bis[3,5-bis(2-trimethylsilylethynyl)phenyl]-21,24-dihydroporphyrin-5-yl]prop-2-ynyl]carbamate (PubChem CID 166568576) has the molecular formula C60H65N5O2Si4 and a molecular weight of 1000.56 g/mol. Its IUPAC name is tert-butyl N-[3-[10,20-bis[3,5-bis(2-trimethylsilylethynyl)phenyl]-21,24-dihydroporphyrin-5-yl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[10,20-bis[3,5-bis(2-trimethylsilylethynyl)phenyl]-21,24-dihydroporphyrin-5-yl]prop-2-ynyl]carbamate
PubChem CID166568576
Molecular FormulaC60H65N5O2Si4
Molecular Weight1000.56 g/mol
Exact Mass999.42
IUPAC Nametert-butyl N-[3-[10,20-bis[3,5-bis(2-trimethylsilylethynyl)phenyl]-21,24-dihydroporphyrin-5-yl]prop-2-ynyl]carbamate
SMILESCC(C)(C)OC(=O)NCC#Cc1c2nc(c(-c3cc(C#C[Si](C)(C)C)cc(C#C[Si](C)(C)C)c3)c3nc(cc4ccc([nH]4)c(-c4cc(C#C[Si](C)(C)C)cc(C#C[Si](C)(C)C)c4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C60H65N5O2Si4/c1-60(2,3)67-59(66)61-30-16-17-50-51-22-24-55(64-51)57(46-37-42(26-31-68(4,5)6)35-43(38-46)27-32-69(7,8)9)53-20-18-48(62-53)41-49-19-21-54(63-49)58(56-25-23-52(50)65-56)47-39-44(28-33-70(10,11)12)36-45(40-47)29-34-71(13,14)15/h18-25,35-41,62,64H,30H2,1-15H3,(H,61,66)/b48-41-,49-41-,51-50-,52-50-,57-53-,57-55-,58-54-,58-56-
InChIKeyQGEFJIUVJIVKBO-NQYXYXIVSA-N
XLogP13.78
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.56
LogP ≤ 513.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl-trimethylsilane
CID 173327875
5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102356047
5,20-bis[2-(10,20-diphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-10,15-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 56653500
5,15-bis[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin
CID 102010506
trimethyl-[2-[4-[10,15,20-tris(4-tert-butylphenyl)-23,24-dihydroporphyrin-5-yl]phenyl]ethynyl]silane
CID 10629493
5-[2-[10,20-bis(3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 71747612
5,15-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-10-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-21,23-dihydroporphyrin
CID 136690897
10-[4-(7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(15),2,4,6,8(17),9,11,13-octaen-2-yl)phenyl]-5,15-diphenyl-21,23-dihydroporphyrin
CID 101442381
methyl 4-[15-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]-10,20-bis(trifluoromethyl)-21,22-dihydroporphyrin-5-yl]benzoate
CID 10581085
2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane
CID 142714095
2-[4-[15-[4-(1,1-dicarboxypropylamino)phenyl]-21,23-dihydroporphyrin-5-yl]anilino]-2-ethylpropanedioic acid
CID 162514521
2-[3,5-dimethyl-4-[15-(4-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin-5-yl]phenyl]ethynyl-trimethylsilane
CID 135829265

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[10,20-bis[3,5-bis(2-trimethylsilylethynyl)phenyl]-21,24-dihydroporphyrin-5-yl]prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-[10,20-bis[3,5-bis(2-trimethylsilylethynyl)phenyl]-21,24-dihydroporphyrin-5-yl]prop-2-ynyl]carbamate (CID 166568576) is tert-butyl N-[3-[10,20-bis[3,5-bis(2-trimethylsilylethynyl)phenyl]-21,24-dihydroporphyrin-5-yl]prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[10,20-bis[3,5-bis(2-trimethylsilylethynyl)phenyl]-21,24-dihydroporphyrin-5-yl]prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[10,20-bis[3,5-bis(2-trimethylsilylethynyl)phenyl]-21,24-dihydroporphyrin-5-yl]prop-2-ynyl]carbamate is CC(C)(C)OC(=O)NCC#Cc1c2nc(c(-c3cc(C#C[Si](C)(C)C)cc(C#C[Si](C)(C)C)c3)c3nc(cc4ccc([nH]4)c(-c4cc(C#C[Si](C)(C)C)cc(C#C[Si](C)(C)C)c4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of tert-butyl N-[3-[10,20-bis[3,5-bis(2-trimethylsilylethynyl)phenyl]-21,24-dihydroporphyrin-5-yl]prop-2-ynyl]carbamate?
The InChIKey is QGEFJIUVJIVKBO-NQYXYXIVSA-N. The full InChI is InChI=1S/C60H65N5O2Si4/c1-60(2,3)67-59(66)61-30-16-17-50-51-22-24-55(64-51)57(46-37-42(26-31-68(4,5)6)35-43(38-46)27-32-69(7,8)9)53-20-18-48(62-53)41-49-19-21-54(63-49)58(56-25-23-52(50)65-56)47-39-44(28-33-70(10,11)12)36-45(40-47)29-34-71(13,14)15/h18-25,35-41,62,64H,30H2,1-15H3,(H,61,66)/b48-41-,49-41-,51-50-,52-50-,57-53-,57-55-,58-54-,58-56-.
What are the key properties of tert-butyl N-[3-[10,20-bis[3,5-bis(2-trimethylsilylethynyl)phenyl]-21,24-dihydroporphyrin-5-yl]prop-2-ynyl]carbamate?
tert-butyl N-[3-[10,20-bis[3,5-bis(2-trimethylsilylethynyl)phenyl]-21,24-dihydroporphyrin-5-yl]prop-2-ynyl]carbamate has a molecular weight of 1000.56 g/mol, XLogP of 13.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[10,20-bis[3,5-bis(2-trimethylsilylethynyl)phenyl]-21,24-dihydroporphyrin-5-yl]prop-2-ynyl]carbamate is sourced from PubChem (CID 166568576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).