5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin

C70H78N4 — CID 136691495

IUPAC5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
SMILESC#Cc1ccc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C70H78N4/c1-20-42-21-23-43(24-22-42)61-53-25-27-55(71-53)62(44-33-47(65(2,3)4)39-48(34-44)66(5,6)7)57-29-31-59(73-57)64(46-37-51(69(14,15)16)41-52(38-46)70(17,18)19)60-32-30-58(74-60)63(56-28-26-54(61)72-56)45-35-49(67(8,9)10)40-50(36-45)68(11,12)13/h1,21-41,71,74H,2-19H3/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-
InChIKeyUTSAGQBVZDGBMN-WJVFOVLXSA-N
MW975.42 g/mol
LogP19.09
Rot. Bonds4

About 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin

5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin (PubChem CID 136691495) has the molecular formula C70H78N4 and a molecular weight of 975.42 g/mol. Its IUPAC name is 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
PubChem CID136691495
Molecular FormulaC70H78N4
Molecular Weight975.42 g/mol
Exact Mass974.62
IUPAC Name5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
SMILESC#Cc1ccc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C70H78N4/c1-20-42-21-23-43(24-22-42)61-53-25-27-55(71-53)62(44-33-47(65(2,3)4)39-48(34-44)66(5,6)7)57-29-31-59(73-57)64(46-37-51(69(14,15)16)41-52(38-46)70(17,18)19)60-32-30-58(74-60)63(56-28-26-54(61)72-56)45-35-49(67(8,9)10)40-50(36-45)68(11,12)13/h1,21-41,71,74H,2-19H3/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-
InChIKeyUTSAGQBVZDGBMN-WJVFOVLXSA-N
XLogP19.09
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.42
LogP ≤ 519.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile
CID 136812073
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 175753387
5,15-bis[10,20-bis(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 101057335
5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135501292
CID 102263484
CID 102263484
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136729112
5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin
CID 135491289
5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin
CID 56652465
5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin
CID 74788342
15-[4-(bromomethyl)phenyl]-5,10,20-tris(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin
CID 10235241
5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 137274122

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin (CID 136691495) is 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin is C#Cc1ccc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin?
The InChIKey is UTSAGQBVZDGBMN-WJVFOVLXSA-N. The full InChI is InChI=1S/C70H78N4/c1-20-42-21-23-43(24-22-42)61-53-25-27-55(71-53)62(44-33-47(65(2,3)4)39-48(34-44)66(5,6)7)57-29-31-59(73-57)64(46-37-51(69(14,15)16)41-52(38-46)70(17,18)19)60-32-30-58(74-60)63(56-28-26-54(61)72-56)45-35-49(67(8,9)10)40-50(36-45)68(11,12)13/h1,21-41,71,74H,2-19H3/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-.
What are the key properties of 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin?
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin has a molecular weight of 975.42 g/mol, XLogP of 19.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136691495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).