5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,12-dicarbonitrile

C78H92N6 — CID 135436828

IUPAC5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,12-dicarbonitrile
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(C#N)=C4)C(C#N)=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C78H92N6/c1-71(2,3)51-29-45(30-52(39-51)72(4,5)6)65-59-25-27-61(81-59)67(47-33-55(75(13,14)15)41-56(34-47)76(16,17)18)70-50(44-80)38-64(84-70)66(46-31-53(73(7,8)9)40-54(32-46)74(10,11)12)60-26-28-62(82-60)68(69-49(43-79)37-63(65)83-69)48-35-57(77(19,20)21)42-58(36-48)78(22,23)24/h25-42,81-82H,1-24H3/b65-59-,65-63-,66-60-,66-64-,67-61-,68-62-,69-68-,70-67-
InChIKeyWYUXUYWXOOAYPG-SMGOPWJMSA-N
MW1113.64 g/mol
LogP21.49
Rot. Bonds4

About 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,12-dicarbonitrile

5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,12-dicarbonitrile (PubChem CID 135436828) has the molecular formula C78H92N6 and a molecular weight of 1113.64 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,12-dicarbonitrile.

Molecular Properties

Compound Name5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,12-dicarbonitrile
PubChem CID135436828
Molecular FormulaC78H92N6
Molecular Weight1113.64 g/mol
Exact Mass1112.74
IUPAC Name5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,12-dicarbonitrile
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(C#N)=C4)C(C#N)=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C78H92N6/c1-71(2,3)51-29-45(30-52(39-51)72(4,5)6)65-59-25-27-61(81-59)67(47-33-55(75(13,14)15)41-56(34-47)76(16,17)18)70-50(44-80)38-64(84-70)66(46-31-53(73(7,8)9)40-54(32-46)74(10,11)12)60-26-28-62(82-60)68(69-49(43-79)37-63(65)83-69)48-35-57(77(19,20)21)42-58(36-48)78(22,23)24/h25-42,81-82H,1-24H3/b65-59-,65-63-,66-60-,66-64-,67-61-,68-62-,69-68-,70-67-
InChIKeyWYUXUYWXOOAYPG-SMGOPWJMSA-N
XLogP21.49
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.64
LogP ≤ 521.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

copper 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin-22,24-diide-2,12-dicarbonitrile
CID 11217073
4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile
CID 136812073
9-chloro-2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11(31),12,14,16,18(29),19,21,23,25,27-pentadecaene
CID 135620622
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,3-diamine
CID 135451953
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-12-nitro-22,24-dihydroporphyrin-2,3-dione
CID 177458544
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)-2,18-diethynyl-21,23-dihydroporphyrin
CID 136807996
5,10,20-tris(3,5-ditert-butylphenyl)-13,17-dipyridin-2-yl-21,22-dihydroporphyrin
CID 135802814
5,10,15-tris(3,5-ditert-butylphenyl)-20-iodo-21,23-dihydroporphyrin
CID 135491289
5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,12-dicarbonitrile?
The IUPAC name of 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,12-dicarbonitrile (CID 135436828) is 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,12-dicarbonitrile.
What is the SMILES notation for 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,12-dicarbonitrile?
The canonical SMILES for 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,12-dicarbonitrile 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(C#N)=C4)C(C#N)=C3)cc(C(C)(C)C)c1.
What is the InChIKey of 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,12-dicarbonitrile?
The InChIKey is WYUXUYWXOOAYPG-SMGOPWJMSA-N. The full InChI is InChI=1S/C78H92N6/c1-71(2,3)51-29-45(30-52(39-51)72(4,5)6)65-59-25-27-61(81-59)67(47-33-55(75(13,14)15)41-56(34-47)76(16,17)18)70-50(44-80)38-64(84-70)66(46-31-53(73(7,8)9)40-54(32-46)74(10,11)12)60-26-28-62(82-60)68(69-49(43-79)37-63(65)83-69)48-35-57(77(19,20)21)42-58(36-48)78(22,23)24/h25-42,81-82H,1-24H3/b65-59-,65-63-,66-60-,66-64-,67-61-,68-62-,69-68-,70-67-.
What are the key properties of 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,12-dicarbonitrile?
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,12-dicarbonitrile has a molecular weight of 1113.64 g/mol, XLogP of 21.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,12-dicarbonitrile is sourced from PubChem (CID 135436828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).