5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin

C92H126N4O4 — CID 136711243

IUPAC5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin
SMILESCCCCCCOc1c(C(C)C)cc(-c2c3nc(c(-c4cc(C(C)C)c(OCCCCCC)c(C(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)C)c(OCCCCCC)c(C(C)C)c4)c4nc(c(-c5cc(C(C)C)c(OCCCCCC)c(C(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1C(C)C
InChIInChI=1S/C92H126N4O4/c1-21-25-29-33-45-97-89-69(57(5)6)49-65(50-70(89)58(7)8)85-77-37-39-79(93-77)86(66-51-71(59(9)10)90(72(52-66)60(11)12)98-46-34-30-26-22-2)81-41-43-83(95-81)88(68-55-75(63(17)18)92(76(56-68)64(19)20)100-48-36-32-28-24-4)84-44-42-82(96-84)87(80-40-38-78(85)94-80)67-53-73(61(13)14)91(74(54-67)62(15)16)99-47-35-31-27-23-3/h37-44,49-64,93,96H,21-36,45-48H2,1-20H3/b85-77-,85-78-,86-79-,86-81-,87-80-,87-82-,88-83-,88-84-
InChIKeyUIIGVHNKRDKYOQ-NBDQVFEOSA-N
MW1352.04 g/mol
LogP28.15
Rot. Bonds36

About 5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin

5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin (PubChem CID 136711243) has the molecular formula C92H126N4O4 and a molecular weight of 1352.04 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin
PubChem CID136711243
Molecular FormulaC92H126N4O4
Molecular Weight1352.04 g/mol
Exact Mass1350.98
IUPAC Name5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin
SMILESCCCCCCOc1c(C(C)C)cc(-c2c3nc(c(-c4cc(C(C)C)c(OCCCCCC)c(C(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)C)c(OCCCCCC)c(C(C)C)c4)c4nc(c(-c5cc(C(C)C)c(OCCCCCC)c(C(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1C(C)C
InChIInChI=1S/C92H126N4O4/c1-21-25-29-33-45-97-89-69(57(5)6)49-65(50-70(89)58(7)8)85-77-37-39-79(93-77)86(66-51-71(59(9)10)90(72(52-66)60(11)12)98-46-34-30-26-22-2)81-41-43-83(95-81)88(68-55-75(63(17)18)92(76(56-68)64(19)20)100-48-36-32-28-24-4)84-44-42-82(96-84)87(80-40-38-78(85)94-80)67-53-73(61(13)14)91(74(54-67)62(15)16)99-47-35-31-27-23-3/h37-44,49-64,93,96H,21-36,45-48H2,1-20H3/b85-77-,85-78-,86-79-,86-81-,87-80-,87-82-,88-83-,88-84-
InChIKeyUIIGVHNKRDKYOQ-NBDQVFEOSA-N
XLogP28.15
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001352.04
LogP ≤ 528.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
CID 139249949
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
5,15-diethynyl-10,20-bis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin
CID 170907192
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
4-[15-octadecoxy-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 136825861
2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane
CID 142714095
5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 136754426
5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin
CID 170895192
10-[5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin-10-yl]-5,15-bis(2,3,5,6-tetrafluoro-4-octoxyphenyl)-22,24-dihydro-21H-corrin
CID 132535798
5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin
CID 11083733
3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide
CID 135469270

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin (CID 136711243) is 5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin is CCCCCCOc1c(C(C)C)cc(-c2c3nc(c(-c4cc(C(C)C)c(OCCCCCC)c(C(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)C)c(OCCCCCC)c(C(C)C)c4)c4nc(c(-c5cc(C(C)C)c(OCCCCCC)c(C(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1C(C)C.
What is the InChIKey of 5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin?
The InChIKey is UIIGVHNKRDKYOQ-NBDQVFEOSA-N. The full InChI is InChI=1S/C92H126N4O4/c1-21-25-29-33-45-97-89-69(57(5)6)49-65(50-70(89)58(7)8)85-77-37-39-79(93-77)86(66-51-71(59(9)10)90(72(52-66)60(11)12)98-46-34-30-26-22-2)81-41-43-83(95-81)88(68-55-75(63(17)18)92(76(56-68)64(19)20)100-48-36-32-28-24-4)84-44-42-82(96-84)87(80-40-38-78(85)94-80)67-53-73(61(13)14)91(74(54-67)62(15)16)99-47-35-31-27-23-3/h37-44,49-64,93,96H,21-36,45-48H2,1-20H3/b85-77-,85-78-,86-79-,86-81-,87-80-,87-82-,88-83-,88-84-.
What are the key properties of 5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin?
5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin has a molecular weight of 1352.04 g/mol, XLogP of 28.15, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 136711243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).