5,10,15-tris(3,5-ditert-butylphenyl)-2,18-diethynyl-21,23-dihydroporphyrin

C66H74N4 — CID 136807996

IUPAC5,10,15-tris(3,5-ditert-butylphenyl)-2,18-diethynyl-21,23-dihydroporphyrin
SMILESC#CC1=Cc2nc1cc1[nH]c(cc1C#C)c(-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1nc(c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([nH]3)c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C1
InChIInChI=1S/C66H74N4/c1-21-39-33-56-59(42-29-46(63(9,10)11)36-47(30-42)64(12,13)14)52-25-23-50(67-52)58(41-27-44(61(3,4)5)35-45(28-41)62(6,7)8)51-24-26-53(68-51)60(57-34-40(22-2)55(70-57)38-54(39)69-56)43-31-48(65(15,16)17)37-49(32-43)66(18,19)20/h1-2,23-38,67,70H,3-20H3/b54-38-,55-38-,58-50-,58-51-,59-52-,59-56-,60-53-,60-57-
InChIKeyOQHHGTHJCAMLDD-ONZAQCSKSA-N
MW923.35 g/mol
LogP17.43
Rot. Bonds3

About 5,10,15-tris(3,5-ditert-butylphenyl)-2,18-diethynyl-21,23-dihydroporphyrin

5,10,15-tris(3,5-ditert-butylphenyl)-2,18-diethynyl-21,23-dihydroporphyrin (PubChem CID 136807996) has the molecular formula C66H74N4 and a molecular weight of 923.35 g/mol. Its IUPAC name is 5,10,15-tris(3,5-ditert-butylphenyl)-2,18-diethynyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(3,5-ditert-butylphenyl)-2,18-diethynyl-21,23-dihydroporphyrin
PubChem CID136807996
Molecular FormulaC66H74N4
Molecular Weight923.35 g/mol
Exact Mass922.59
IUPAC Name5,10,15-tris(3,5-ditert-butylphenyl)-2,18-diethynyl-21,23-dihydroporphyrin
SMILESC#CC1=Cc2nc1cc1[nH]c(cc1C#C)c(-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1nc(c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([nH]3)c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C1
InChIInChI=1S/C66H74N4/c1-21-39-33-56-59(42-29-46(63(9,10)11)36-47(30-42)64(12,13)14)52-25-23-50(67-52)58(41-27-44(61(3,4)5)35-45(28-41)62(6,7)8)51-24-26-53(68-51)60(57-34-40(22-2)55(70-57)38-54(39)69-56)43-31-48(65(15,16)17)37-49(32-43)66(18,19)20/h1-2,23-38,67,70H,3-20H3/b54-38-,55-38-,58-50-,58-51-,59-52-,59-56-,60-53-,60-57-
InChIKeyOQHHGTHJCAMLDD-ONZAQCSKSA-N
XLogP17.43
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.35
LogP ≤ 517.43
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

5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 136691495
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
CID 102263484
CID 102263484
5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin
CID 135491289
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
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136729112
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,12-dicarbonitrile
CID 135436828
4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile
CID 136812073
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine
CID 135451953
6,11,16,29,34,39,52,57,62-nonakis(3,5-ditert-butylphenyl)-4,18,27,41,50,64,70,73,74,76,79,80,82,85,86-pentadecazanonadecacyclo[65.2.1.12,5.13,19.17,10.112,15.117,20.121,24.125,28.126,42.130,33.135,38.140,43.144,47.148,51.149,65.153,56.158,61.163,66]heptaoctaconta-1,3,5(87),6,8,10,12(85),13,15,17(83),19(84),20,22,24,26,28(81),29,31,33,35(79),36,38,40(77),42(78),43,45,47,49(72),51(75),52,54,56(74),57,59,61,63(71),64,66,68-nonatriacontaene
CID 132540943
bis[4-[18-[4-[(4-bromophenyl)diazenyl]phenyl]-5,10,15-tris(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]phenyl]diazene
CID 122217420

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(3,5-ditert-butylphenyl)-2,18-diethynyl-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-tris(3,5-ditert-butylphenyl)-2,18-diethynyl-21,23-dihydroporphyrin (CID 136807996) is 5,10,15-tris(3,5-ditert-butylphenyl)-2,18-diethynyl-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-tris(3,5-ditert-butylphenyl)-2,18-diethynyl-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-tris(3,5-ditert-butylphenyl)-2,18-diethynyl-21,23-dihydroporphyrin is C#CC1=Cc2nc1cc1[nH]c(cc1C#C)c(-c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1nc(c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([nH]3)c2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C=C1.
What is the InChIKey of 5,10,15-tris(3,5-ditert-butylphenyl)-2,18-diethynyl-21,23-dihydroporphyrin?
The InChIKey is OQHHGTHJCAMLDD-ONZAQCSKSA-N. The full InChI is InChI=1S/C66H74N4/c1-21-39-33-56-59(42-29-46(63(9,10)11)36-47(30-42)64(12,13)14)52-25-23-50(67-52)58(41-27-44(61(3,4)5)35-45(28-41)62(6,7)8)51-24-26-53(68-51)60(57-34-40(22-2)55(70-57)38-54(39)69-56)43-31-48(65(15,16)17)37-49(32-43)66(18,19)20/h1-2,23-38,67,70H,3-20H3/b54-38-,55-38-,58-50-,58-51-,59-52-,59-56-,60-53-,60-57-.
What are the key properties of 5,10,15-tris(3,5-ditert-butylphenyl)-2,18-diethynyl-21,23-dihydroporphyrin?
5,10,15-tris(3,5-ditert-butylphenyl)-2,18-diethynyl-21,23-dihydroporphyrin has a molecular weight of 923.35 g/mol, XLogP of 17.43, 3 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)-2,18-diethynyl-21,23-dihydroporphyrin is sourced from PubChem (CID 136807996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).