5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin

C64H84I2N4O4 — CID 11083733

IUPAC5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin
SMILESCCCCCCCCOc1cc(OCCCCCCCC)cc(-c2c3nc(c(I)c4ccc([nH]4)c(-c4cc(OCCCCCCCC)cc(OCCCCCCCC)c4)c4ccc([nH]4)c(I)c4nc2C=C4)C=C3)c1
InChIInChI=1S/C64H84I2N4O4/c1-5-9-13-17-21-25-37-71-49-41-47(42-50(45-49)72-38-26-22-18-14-10-6-2)61-53-29-33-57(67-53)63(65)59-35-31-55(69-59)62(56-32-36-60(70-56)64(66)58-34-30-54(61)68-58)48-43-51(73-39-27-23-19-15-11-7-3)46-52(44-48)74-40-28-24-20-16-12-8-4/h29-36,41-46,67-68H,5-28,37-40H2,1-4H3/b61-53-,61-54-,62-55-,62-56-,63-57+,63-59+,64-58+,64-60+
InChIKeyAADMEYJBJPVLKF-HZPGTIQNSA-N
MW1227.21 g/mol
LogP20.16
Rot. Bonds34

About 5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin

5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin (PubChem CID 11083733) has the molecular formula C64H84I2N4O4 and a molecular weight of 1227.21 g/mol. Its IUPAC name is 5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin
PubChem CID11083733
Molecular FormulaC64H84I2N4O4
Molecular Weight1227.21 g/mol
Exact Mass1226.46
IUPAC Name5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin
SMILESCCCCCCCCOc1cc(OCCCCCCCC)cc(-c2c3nc(c(I)c4ccc([nH]4)c(-c4cc(OCCCCCCCC)cc(OCCCCCCCC)c4)c4ccc([nH]4)c(I)c4nc2C=C4)C=C3)c1
InChIInChI=1S/C64H84I2N4O4/c1-5-9-13-17-21-25-37-71-49-41-47(42-50(45-49)72-38-26-22-18-14-10-6-2)61-53-29-33-57(67-53)63(65)59-35-31-55(69-59)62(56-32-36-60(70-56)64(66)58-34-30-54(61)68-58)48-43-51(73-39-27-23-19-15-11-7-3)46-52(44-48)74-40-28-24-20-16-12-8-4/h29-36,41-46,67-68H,5-28,37-40H2,1-4H3/b61-53-,61-54-,62-55-,62-56-,63-57+,63-59+,64-58+,64-60+
InChIKeyAADMEYJBJPVLKF-HZPGTIQNSA-N
XLogP20.16
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.21
LogP ≤ 520.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
5,15-bis(3,5-dipentoxyphenyl)-21,23-dihydroporphyrin
CID 136760152
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
CID 139249949
5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 136754426
3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide
CID 135469270
5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin
CID 136746054
6-[3-[10,15-bis[3-[6-(tributylazaniumyl)hexoxy]phenyl]-20-[3-[10,15,20-tris[3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl-tributylazanium
CID 102531072
5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin
CID 136711243
4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136916252
5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin
CID 137187412

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin?
The IUPAC name of 5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin (CID 11083733) is 5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin.
What is the SMILES notation for 5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin?
The canonical SMILES for 5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin is CCCCCCCCOc1cc(OCCCCCCCC)cc(-c2c3nc(c(I)c4ccc([nH]4)c(-c4cc(OCCCCCCCC)cc(OCCCCCCCC)c4)c4ccc([nH]4)c(I)c4nc2C=C4)C=C3)c1.
What is the InChIKey of 5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin?
The InChIKey is AADMEYJBJPVLKF-HZPGTIQNSA-N. The full InChI is InChI=1S/C64H84I2N4O4/c1-5-9-13-17-21-25-37-71-49-41-47(42-50(45-49)72-38-26-22-18-14-10-6-2)61-53-29-33-57(67-53)63(65)59-35-31-55(69-59)62(56-32-36-60(70-56)64(66)58-34-30-54(61)68-58)48-43-51(73-39-27-23-19-15-11-7-3)46-52(44-48)74-40-28-24-20-16-12-8-4/h29-36,41-46,67-68H,5-28,37-40H2,1-4H3/b61-53-,61-54-,62-55-,62-56-,63-57+,63-59+,64-58+,64-60+.
What are the key properties of 5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin?
5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin has a molecular weight of 1227.21 g/mol, XLogP of 20.16, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin is sourced from PubChem (CID 11083733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).