2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin

C114H138N12 — CID 102322582

IUPAC2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin
SMILESCCC1=C(CC)c2cc3[nH]c(c(C#CC#Cc4c5nc(cc6[nH]c(c(CCc7c8nc(cc9[nH]c(cc%10nc(cc%11[nH]c7c(CC)c%11CC)C(CC)=C%10CC)c(CC)c9CC)C(CC)=C8CC)c7nc(cc8[nH]c4c(CC)c8CC)C(CC)=C7CC)c(CC)c6CC)C(CC)=C5CC)c4nc(cc5[nH]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC
InChIInChI=1S/C114H138N12/c1-25-63-67(29-5)95-57-99-71(33-9)79(41-17)107(119-99)87(108-80(42-18)72(34-10)100(120-108)58-96-68(30-6)64(26-2)92(116-96)55-91(63)115-95)51-49-50-52-88-109-81(43-19)73(35-11)103(121-109)61-105-77(39-15)85(47-23)113(125-105)90(114-86(48-24)78(40-16)106(126-114)62-104-74(36-12)82(44-20)110(88)122-104)54-53-89-111-83(45-21)75(37-13)101(123-111)59-97-69(31-7)65(27-3)93(117-97)56-94-66(28-4)70(32-8)98(118-94)60-102-76(38-14)84(46-22)112(89)124-102/h55-62,115,117,120-121,124,126H,25-48,53-54H2,1-24H3/b91-55-,92-55-,93-56-,94-56-,95-57-,96-58-,97-59-,98-60-,99-57-,100-58-,101-59-,102-60-,103-61-,104-62-,105-61-,106-62-,107-87-,108-87-,109-88-,110-88-,111-89-,112-89-,113-90-,114-90-
InChIKeyHLKXWMCDZUZDOS-HQXBGXAPSA-N
MW1676.44 g/mol
LogP29.89
Rot. Bonds27

About 2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin

2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin (PubChem CID 102322582) has the molecular formula C114H138N12 and a molecular weight of 1676.44 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin
PubChem CID102322582
Molecular FormulaC114H138N12
Molecular Weight1676.44 g/mol
Exact Mass1675.12
IUPAC Name2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin
SMILESCCC1=C(CC)c2cc3[nH]c(c(C#CC#Cc4c5nc(cc6[nH]c(c(CCc7c8nc(cc9[nH]c(cc%10nc(cc%11[nH]c7c(CC)c%11CC)C(CC)=C%10CC)c(CC)c9CC)C(CC)=C8CC)c7nc(cc8[nH]c4c(CC)c8CC)C(CC)=C7CC)c(CC)c6CC)C(CC)=C5CC)c4nc(cc5[nH]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC
InChIInChI=1S/C114H138N12/c1-25-63-67(29-5)95-57-99-71(33-9)79(41-17)107(119-99)87(108-80(42-18)72(34-10)100(120-108)58-96-68(30-6)64(26-2)92(116-96)55-91(63)115-95)51-49-50-52-88-109-81(43-19)73(35-11)103(121-109)61-105-77(39-15)85(47-23)113(125-105)90(114-86(48-24)78(40-16)106(126-114)62-104-74(36-12)82(44-20)110(88)122-104)54-53-89-111-83(45-21)75(37-13)101(123-111)59-97-69(31-7)65(27-3)93(117-97)56-94-66(28-4)70(32-8)98(118-94)60-102-76(38-14)84(46-22)112(89)124-102/h55-62,115,117,120-121,124,126H,25-48,53-54H2,1-24H3/b91-55-,92-55-,93-56-,94-56-,95-57-,96-58-,97-59-,98-60-,99-57-,100-58-,101-59-,102-60-,103-61-,104-62-,105-61-,106-62-,107-87-,108-87-,109-88-,110-88-,111-89-,112-89-,113-90-,114-90-
InChIKeyHLKXWMCDZUZDOS-HQXBGXAPSA-N
XLogP29.89
TPSA172.08 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001676.44
LogP ≤ 529.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin with MolForge

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Related Compounds

2,3,7,8,12,13,17,18-octaethyl-5-[6-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)hexa-1,3,5-triynyl]-21,23-dihydroporphyrin
CID 177485733
(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-5-[4-[(2S,3S)-2,3,7,8,12,13,17,18-octaethyl-2,3,23,24-tetrahydroporphyrin-5-yl]buta-1,3-diynyl]-2,3,22,24-tetrahydroporphyrin
CID 177423611
2,3,7,8,12,13,17,18-octaethyl-15-methyl-5-[2-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)ethyl]-21,22-dihydroporphyrin
CID 173483215
2,3,7,8,12,13,17,18-octaethyl-10-[4-[10-(4-pyridin-4-ylbuta-1,3-diynyl)anthracen-9-yl]buta-1,3-diynyl]-21,22-dihydroporphyrin
CID 177491454
N,N-dimethyl-4-[4-[10-[4-(2,3,7,8,12,13,17,18-octaethyl-21,24-dihydroporphyrin-5-yl)buta-1,3-diynyl]anthracen-9-yl]buta-1,3-diynyl]aniline
CID 177412435
2,3,8,12,17,18-hexaethyl-7,13-dimethyl-22,23-dihydro-21H-corrin
CID 100952744
2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin;platinum
CID 154702828
2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one
CID 173381578
copper 2,3,7,8,12,13,17,18-octaethyl-21,22-dihydroporphyrin
CID 135742550
magnesium 2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin
CID 21120224
cobalt;2,3,12,13,15,17,18,20-octaethyl-21,22-dihydroporphyrin
CID 66663027
2,3,7,8,12,13,17,18-octaethyl-10,20-difluoro-21,22-dihydroporphyrin
CID 14134958

Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin?
The IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin (CID 102322582) is 2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin?
The canonical SMILES for 2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin is CCC1=C(CC)c2cc3[nH]c(c(C#CC#Cc4c5nc(cc6[nH]c(c(CCc7c8nc(cc9[nH]c(cc%10nc(cc%11[nH]c7c(CC)c%11CC)C(CC)=C%10CC)c(CC)c9CC)C(CC)=C8CC)c7nc(cc8[nH]c4c(CC)c8CC)C(CC)=C7CC)c(CC)c6CC)C(CC)=C5CC)c4nc(cc5[nH]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.
What is the InChIKey of 2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin?
The InChIKey is HLKXWMCDZUZDOS-HQXBGXAPSA-N. The full InChI is InChI=1S/C114H138N12/c1-25-63-67(29-5)95-57-99-71(33-9)79(41-17)107(119-99)87(108-80(42-18)72(34-10)100(120-108)58-96-68(30-6)64(26-2)92(116-96)55-91(63)115-95)51-49-50-52-88-109-81(43-19)73(35-11)103(121-109)61-105-77(39-15)85(47-23)113(125-105)90(114-86(48-24)78(40-16)106(126-114)62-104-74(36-12)82(44-20)110(88)122-104)54-53-89-111-83(45-21)75(37-13)101(123-111)59-97-69(31-7)65(27-3)93(117-97)56-94-66(28-4)70(32-8)98(118-94)60-102-76(38-14)84(46-22)112(89)124-102/h55-62,115,117,120-121,124,126H,25-48,53-54H2,1-24H3/b91-55-,92-55-,93-56-,94-56-,95-57-,96-58-,97-59-,98-60-,99-57-,100-58-,101-59-,102-60-,103-61-,104-62-,105-61-,106-62-,107-87-,108-87-,109-88-,110-88-,111-89-,112-89-,113-90-,114-90-.
What are the key properties of 2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin?
2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin has a molecular weight of 1676.44 g/mol, XLogP of 29.89, 27 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octaethyl-5-[4-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)buta-1,3-diynyl]-15-[2-(2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin-5-yl)ethyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 102322582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).