2-[(2R,3R)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-(dicyanomethyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile

C82H96N8 — CID 10653904

IUPAC2-[(2R,3R)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-(dicyanomethyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile
SMILESCC(C)(C)c1cc(-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@@H](C(C#N)C#N)[C@@H]4C(C#N)C#N)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C82H96N8/c1-75(2,3)53-31-47(32-54(39-53)76(4,5)6)67-61-25-26-62(87-61)68(48-33-55(77(7,8)9)40-56(34-48)78(10,11)12)64-28-30-66(89-64)70(50-37-59(81(19,20)21)42-60(38-50)82(22,23)24)74-72(52(45-85)46-86)71(51(43-83)44-84)73(90-74)69(65-29-27-63(67)88-65)49-35-57(79(13,14)15)41-58(36-49)80(16,17)18/h25-42,51-52,71-72,88-89H,1-24H3/b67-61-,67-63-,68-62-,68-64-,69-65-,70-66-,73-69-,74-70-/t71-,72-/m0/s1
InChIKeyCODZZMGSUKAEJG-GVEMCMIQSA-N
MW1193.73 g/mol
LogP21.73
Rot. Bonds6

About 2-[(2R,3R)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-(dicyanomethyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile

2-[(2R,3R)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-(dicyanomethyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile (PubChem CID 10653904) has the molecular formula C82H96N8 and a molecular weight of 1193.73 g/mol. Its IUPAC name is 2-[(2R,3R)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-(dicyanomethyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile.

Molecular Properties

Compound Name2-[(2R,3R)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-(dicyanomethyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile
PubChem CID10653904
Molecular FormulaC82H96N8
Molecular Weight1193.73 g/mol
Exact Mass1192.78
IUPAC Name2-[(2R,3R)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-(dicyanomethyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile
SMILESCC(C)(C)c1cc(-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@@H](C(C#N)C#N)[C@@H]4C(C#N)C#N)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C82H96N8/c1-75(2,3)53-31-47(32-54(39-53)76(4,5)6)67-61-25-26-62(87-61)68(48-33-55(77(7,8)9)40-56(34-48)78(10,11)12)64-28-30-66(89-64)70(50-37-59(81(19,20)21)42-60(38-50)82(22,23)24)74-72(52(45-85)46-86)71(51(43-83)44-84)73(90-74)69(65-29-27-63(67)88-65)49-35-57(79(13,14)15)41-58(36-49)80(16,17)18/h25-42,51-52,71-72,88-89H,1-24H3/b67-61-,67-63-,68-62-,68-64-,69-65-,70-66-,73-69-,74-70-/t71-,72-/m0/s1
InChIKeyCODZZMGSUKAEJG-GVEMCMIQSA-N
XLogP21.73
TPSA152.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.73
LogP ≤ 521.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,3R)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-(dicyanomethyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile with MolForge

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Related Compounds

2-[(2S,3S)-3-(dicyanomethyl)-5,10,15,20-tetrakis(3-methoxyphenyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile
CID 100928996
4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile
CID 136812073
CID 102263484
CID 102263484
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 136691495
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
5,15-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(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136729112
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine
CID 135451953
2-[3-(dicyanomethyl)-5,10,15,20-tetraphenyl-2,3,21,23-tetrahydroporphyrin-2-yl]propanedinitrile
CID 141291986

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-(dicyanomethyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile?
The IUPAC name of 2-[(2R,3R)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-(dicyanomethyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile (CID 10653904) is 2-[(2R,3R)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-(dicyanomethyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile.
What is the SMILES notation for 2-[(2R,3R)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-(dicyanomethyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile?
The canonical SMILES for 2-[(2R,3R)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-(dicyanomethyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile is CC(C)(C)c1cc(-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@@H](C(C#N)C#N)[C@@H]4C(C#N)C#N)C=C3)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[(2R,3R)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-(dicyanomethyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile?
The InChIKey is CODZZMGSUKAEJG-GVEMCMIQSA-N. The full InChI is InChI=1S/C82H96N8/c1-75(2,3)53-31-47(32-54(39-53)76(4,5)6)67-61-25-26-62(87-61)68(48-33-55(77(7,8)9)40-56(34-48)78(10,11)12)64-28-30-66(89-64)70(50-37-59(81(19,20)21)42-60(38-50)82(22,23)24)74-72(52(45-85)46-86)71(51(43-83)44-84)73(90-74)69(65-29-27-63(67)88-65)49-35-57(79(13,14)15)41-58(36-49)80(16,17)18/h25-42,51-52,71-72,88-89H,1-24H3/b67-61-,67-63-,68-62-,68-64-,69-65-,70-66-,73-69-,74-70-/t71-,72-/m0/s1.
What are the key properties of 2-[(2R,3R)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-(dicyanomethyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile?
2-[(2R,3R)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-(dicyanomethyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile has a molecular weight of 1193.73 g/mol, XLogP of 21.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-3-(dicyanomethyl)-2,3,22,24-tetrahydroporphyrin-2-yl]propanedinitrile is sourced from PubChem (CID 10653904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).