5,10,20-tris(3,5-ditert-butylphenyl)-13,17-dipyridin-2-yl-21,22-dihydroporphyrin

C72H80N6 — CID 135802814

IUPAC5,10,20-tris(3,5-ditert-butylphenyl)-13,17-dipyridin-2-yl-21,22-dihydroporphyrin
SMILESCC(C)(C)c1cc(-c2c3nc(cc4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc([nH]5)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4c2ccccn2)C(c2ccccn2)=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C72H80N6/c1-67(2,3)46-31-43(32-47(37-46)68(4,5)6)64-56-25-27-58(75-56)65(44-33-48(69(7,8)9)38-49(34-44)70(10,11)12)62-40-52(54-23-19-21-29-73-54)60(77-62)42-61-53(55-24-20-22-30-74-55)41-63(78-61)66(59-28-26-57(64)76-59)45-35-50(71(13,14)15)39-51(36-45)72(16,17)18/h19-42,75-76H,1-18H3/b60-42-,61-42-,64-56-,64-57-,65-58-,65-62-,66-59-,66-63-
InChIKeyNYLJARPPJDNSMK-NQJOTMEDSA-N
MW1029.47 g/mol
LogP19.07
Rot. Bonds5

About 5,10,20-tris(3,5-ditert-butylphenyl)-13,17-dipyridin-2-yl-21,22-dihydroporphyrin

5,10,20-tris(3,5-ditert-butylphenyl)-13,17-dipyridin-2-yl-21,22-dihydroporphyrin (PubChem CID 135802814) has the molecular formula C72H80N6 and a molecular weight of 1029.47 g/mol. Its IUPAC name is 5,10,20-tris(3,5-ditert-butylphenyl)-13,17-dipyridin-2-yl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5,10,20-tris(3,5-ditert-butylphenyl)-13,17-dipyridin-2-yl-21,22-dihydroporphyrin
PubChem CID135802814
Molecular FormulaC72H80N6
Molecular Weight1029.47 g/mol
Exact Mass1028.64
IUPAC Name5,10,20-tris(3,5-ditert-butylphenyl)-13,17-dipyridin-2-yl-21,22-dihydroporphyrin
SMILESCC(C)(C)c1cc(-c2c3nc(cc4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc([nH]5)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4c2ccccn2)C(c2ccccn2)=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C72H80N6/c1-67(2,3)46-31-43(32-47(37-46)68(4,5)6)64-56-25-27-58(75-56)65(44-33-48(69(7,8)9)38-49(34-44)70(10,11)12)62-40-52(54-23-19-21-29-73-54)60(77-62)42-61-53(55-24-20-22-30-74-55)41-63(78-61)66(59-28-26-57(64)76-59)45-35-50(71(13,14)15)39-51(36-45)72(16,17)18/h19-42,75-76H,1-18H3/b60-42-,61-42-,64-56-,64-57-,65-58-,65-62-,66-59-,66-63-
InChIKeyNYLJARPPJDNSMK-NQJOTMEDSA-N
XLogP19.07
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.47
LogP ≤ 519.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5,10,20-tris(3,5-ditert-butylphenyl)-13,17-dipyridin-2-yl-21,22-dihydroporphyrin with MolForge

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Related Compounds

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
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2,12-dicarbonitrile
CID 135436828
N-[18-(benzhydrylideneamino)-5,10,15-tris(3,5-ditert-butylphenyl)-22,24-dihydroporphyrin-2-yl]-1,1-diphenylmethanimine
CID 136717459
5,10,15,20-tetrakis(2-pyridin-2-yl-4-pyridinyl)-21,23-dihydroporphyrin
CID 101390563
5,15-bis(4,6-dipyridin-2-ylpyrimidin-2-yl)-10,20-bis(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 101187091
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-methoxyphenyl)-21,23-dihydroporphyrin
CID 136729112
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
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
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
CID 135501292

Frequently Asked Questions

What is the IUPAC name of 5,10,20-tris(3,5-ditert-butylphenyl)-13,17-dipyridin-2-yl-21,22-dihydroporphyrin?
The IUPAC name of 5,10,20-tris(3,5-ditert-butylphenyl)-13,17-dipyridin-2-yl-21,22-dihydroporphyrin (CID 135802814) is 5,10,20-tris(3,5-ditert-butylphenyl)-13,17-dipyridin-2-yl-21,22-dihydroporphyrin.
What is the SMILES notation for 5,10,20-tris(3,5-ditert-butylphenyl)-13,17-dipyridin-2-yl-21,22-dihydroporphyrin?
The canonical SMILES for 5,10,20-tris(3,5-ditert-butylphenyl)-13,17-dipyridin-2-yl-21,22-dihydroporphyrin is CC(C)(C)c1cc(-c2c3nc(cc4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc([nH]5)c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4c2ccccn2)C(c2ccccn2)=C3)cc(C(C)(C)C)c1.
What is the InChIKey of 5,10,20-tris(3,5-ditert-butylphenyl)-13,17-dipyridin-2-yl-21,22-dihydroporphyrin?
The InChIKey is NYLJARPPJDNSMK-NQJOTMEDSA-N. The full InChI is InChI=1S/C72H80N6/c1-67(2,3)46-31-43(32-47(37-46)68(4,5)6)64-56-25-27-58(75-56)65(44-33-48(69(7,8)9)38-49(34-44)70(10,11)12)62-40-52(54-23-19-21-29-73-54)60(77-62)42-61-53(55-24-20-22-30-74-55)41-63(78-61)66(59-28-26-57(64)76-59)45-35-50(71(13,14)15)39-51(36-45)72(16,17)18/h19-42,75-76H,1-18H3/b60-42-,61-42-,64-56-,64-57-,65-58-,65-62-,66-59-,66-63-.
What are the key properties of 5,10,20-tris(3,5-ditert-butylphenyl)-13,17-dipyridin-2-yl-21,22-dihydroporphyrin?
5,10,20-tris(3,5-ditert-butylphenyl)-13,17-dipyridin-2-yl-21,22-dihydroporphyrin has a molecular weight of 1029.47 g/mol, XLogP of 19.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,20-tris(3,5-ditert-butylphenyl)-13,17-dipyridin-2-yl-21,22-dihydroporphyrin is sourced from PubChem (CID 135802814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).