5,10,15-tris(2,4,6-trimethylphenyl)-20-[2-[6-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]pyrimidin-4-yl]ethynyl]-21,23-dihydroporphyrin

C102H88N10 — CID 122371197

IUPAC5,10,15-tris(2,4,6-trimethylphenyl)-20-[2-[6-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]pyrimidin-4-yl]ethynyl]-21,23-dihydroporphyrin
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(C#Cc5cc(C#Cc6c7nc(c(-c8c(C)cc(C)cc8C)c8ccc([nH]8)c(-c8c(C)cc(C)cc8C)c8nc(c(-c9c(C)cc(C)cc9C)c9ccc6[nH]9)C=C8)C=C7)ncn5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C102H88N10/c1-53-39-59(7)91(60(8)40-53)97-79-27-23-75(105-79)73(76-24-28-80(106-76)98(92-61(9)41-54(2)42-62(92)10)84-32-36-88(110-84)101(87-35-31-83(97)109-87)95-67(15)47-57(5)48-68(95)16)21-19-71-51-72(104-52-103-71)20-22-74-77-25-29-81(107-77)99(93-63(11)43-55(3)44-64(93)12)85-33-37-89(111-85)102(96-69(17)49-58(6)50-70(96)18)90-38-34-86(112-90)100(82-30-26-78(74)108-82)94-65(13)45-56(4)46-66(94)14/h23-52,105,107,110,112H,1-18H3/b75-73-,76-73-,77-74-,78-74-,97-79+,97-83+,98-80+,98-84+,99-81+,99-85+,100-82+,100-86+,101-87+,101-88+,102-89+,102-90+
InChIKeyOMVDJFFEYVUBPP-SBAXLWTHSA-N
MW1453.90 g/mol
LogP24.77
Rot. Bonds6

About 5,10,15-tris(2,4,6-trimethylphenyl)-20-[2-[6-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]pyrimidin-4-yl]ethynyl]-21,23-dihydroporphyrin

5,10,15-tris(2,4,6-trimethylphenyl)-20-[2-[6-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]pyrimidin-4-yl]ethynyl]-21,23-dihydroporphyrin (PubChem CID 122371197) has the molecular formula C102H88N10 and a molecular weight of 1453.90 g/mol. Its IUPAC name is 5,10,15-tris(2,4,6-trimethylphenyl)-20-[2-[6-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]pyrimidin-4-yl]ethynyl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(2,4,6-trimethylphenyl)-20-[2-[6-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]pyrimidin-4-yl]ethynyl]-21,23-dihydroporphyrin
PubChem CID122371197
Molecular FormulaC102H88N10
Molecular Weight1453.90 g/mol
Exact Mass1452.72
IUPAC Name5,10,15-tris(2,4,6-trimethylphenyl)-20-[2-[6-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]pyrimidin-4-yl]ethynyl]-21,23-dihydroporphyrin
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(C#Cc5cc(C#Cc6c7nc(c(-c8c(C)cc(C)cc8C)c8ccc([nH]8)c(-c8c(C)cc(C)cc8C)c8nc(c(-c9c(C)cc(C)cc9C)c9ccc6[nH]9)C=C8)C=C7)ncn5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C102H88N10/c1-53-39-59(7)91(60(8)40-53)97-79-27-23-75(105-79)73(76-24-28-80(106-76)98(92-61(9)41-54(2)42-62(92)10)84-32-36-88(110-84)101(87-35-31-83(97)109-87)95-67(15)47-57(5)48-68(95)16)21-19-71-51-72(104-52-103-71)20-22-74-77-25-29-81(107-77)99(93-63(11)43-55(3)44-64(93)12)85-33-37-89(111-85)102(96-69(17)49-58(6)50-70(96)18)90-38-34-86(112-90)100(82-30-26-78(74)108-82)94-65(13)45-56(4)46-66(94)14/h23-52,105,107,110,112H,1-18H3/b75-73-,76-73-,77-74-,78-74-,97-79+,97-83+,98-80+,98-84+,99-81+,99-85+,100-82+,100-86+,101-87+,101-88+,102-89+,102-90+
InChIKeyOMVDJFFEYVUBPP-SBAXLWTHSA-N
XLogP24.77
TPSA140.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001453.90
LogP ≤ 524.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,10,15-tris(2,4,6-trimethylphenyl)-20-[2-[6-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]pyrimidin-4-yl]ethynyl]-21,23-dihydroporphyrin with MolForge

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Related Compounds

3-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]prop-2-ynimidamide
CID 136675189
5,15-bis(2-methylphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 135490543
5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 135545252
6,16-bis(2,4,6-trimethylphenyl)-11-thia-20,21,22,23-tetrazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1(19),2,4,6,8,10(22),12(21),13,15,17-decaene
CID 102221559
5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11029253
10,20-bis(2,6-difluorophenyl)-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11050991
5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 137254083
11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene
CID 177402176
4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline
CID 102500799
10,15,24,29-tetrakis(2,4,6-trimethylphenyl)-34,37-dithia-33,35,36,38,39-pentazaoctacyclo[28.2.1.12,5.16,9.111,14.116,19.120,23.125,28]nonatriaconta-1(32),2(39),3,5,7,9,11,13,15,17,19,21,23(35),24,26,28,30-heptadecaene
CID 136746596
N,N,3,5-tetramethyl-4-[10,15,20-tris[4-(dimethylamino)-2,6-dimethylphenyl]-21,23-dihydroporphyrin-5-yl]aniline
CID 137081692
5,15-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 102395901

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(2,4,6-trimethylphenyl)-20-[2-[6-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]pyrimidin-4-yl]ethynyl]-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-tris(2,4,6-trimethylphenyl)-20-[2-[6-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]pyrimidin-4-yl]ethynyl]-21,23-dihydroporphyrin (CID 122371197) is 5,10,15-tris(2,4,6-trimethylphenyl)-20-[2-[6-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]pyrimidin-4-yl]ethynyl]-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-tris(2,4,6-trimethylphenyl)-20-[2-[6-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]pyrimidin-4-yl]ethynyl]-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-tris(2,4,6-trimethylphenyl)-20-[2-[6-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]pyrimidin-4-yl]ethynyl]-21,23-dihydroporphyrin is Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(C#Cc5cc(C#Cc6c7nc(c(-c8c(C)cc(C)cc8C)c8ccc([nH]8)c(-c8c(C)cc(C)cc8C)c8nc(c(-c9c(C)cc(C)cc9C)c9ccc6[nH]9)C=C8)C=C7)ncn5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1.
What is the InChIKey of 5,10,15-tris(2,4,6-trimethylphenyl)-20-[2-[6-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]pyrimidin-4-yl]ethynyl]-21,23-dihydroporphyrin?
The InChIKey is OMVDJFFEYVUBPP-SBAXLWTHSA-N. The full InChI is InChI=1S/C102H88N10/c1-53-39-59(7)91(60(8)40-53)97-79-27-23-75(105-79)73(76-24-28-80(106-76)98(92-61(9)41-54(2)42-62(92)10)84-32-36-88(110-84)101(87-35-31-83(97)109-87)95-67(15)47-57(5)48-68(95)16)21-19-71-51-72(104-52-103-71)20-22-74-77-25-29-81(107-77)99(93-63(11)43-55(3)44-64(93)12)85-33-37-89(111-85)102(96-69(17)49-58(6)50-70(96)18)90-38-34-86(112-90)100(82-30-26-78(74)108-82)94-65(13)45-56(4)46-66(94)14/h23-52,105,107,110,112H,1-18H3/b75-73-,76-73-,77-74-,78-74-,97-79+,97-83+,98-80+,98-84+,99-81+,99-85+,100-82+,100-86+,101-87+,101-88+,102-89+,102-90+.
What are the key properties of 5,10,15-tris(2,4,6-trimethylphenyl)-20-[2-[6-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]pyrimidin-4-yl]ethynyl]-21,23-dihydroporphyrin?
5,10,15-tris(2,4,6-trimethylphenyl)-20-[2-[6-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]pyrimidin-4-yl]ethynyl]-21,23-dihydroporphyrin has a molecular weight of 1453.90 g/mol, XLogP of 24.77, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(2,4,6-trimethylphenyl)-20-[2-[6-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]pyrimidin-4-yl]ethynyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 122371197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).