5-(4-iodophenyl)-10,15,20-tri(tridecan-7-yl)-21,22-dihydroporphyrin

C65H95IN4 — CID 16742253

IUPAC5-(4-iodophenyl)-10,15,20-tri(tridecan-7-yl)-21,22-dihydroporphyrin
SMILESCCCCCCC(CCCCCC)c1c2nc(c(C(CCCCCC)CCCCCC)c3ccc([nH]3)[13c](-c3ccc(I)cc3)c3ccc([nH]3)c(C(CCCCCC)CCCCCC)c3nc1C=C3)C=C2
InChIInChI=1S/C65H95IN4/c1-7-13-19-25-31-49(32-26-20-14-8-2)62-54-41-43-56(67-54)63(50(33-27-21-15-9-3)34-28-22-16-10-4)58-45-47-60(69-58)65(52-37-39-53(66)40-38-52)61-48-46-59(70-61)64(57-44-42-55(62)68-57)51(35-29-23-17-11-5)36-30-24-18-12-6/h37-51,69-70H,7-36H2,1-6H3/b62-54-,62-55-,63-56-,63-58-,64-57-,64-59-,65-60-,65-61-/i65+1
InChIKeyXIGJDZJYVBMEBX-TXLFMWRKSA-N
MW1060.40 g/mol
LogP22.00
Rot. Bonds34

About 5-(4-iodophenyl)-10,15,20-tri(tridecan-7-yl)-21,22-dihydroporphyrin

5-(4-iodophenyl)-10,15,20-tri(tridecan-7-yl)-21,22-dihydroporphyrin (PubChem CID 16742253) has the molecular formula C65H95IN4 and a molecular weight of 1060.40 g/mol. Its IUPAC name is 5-(4-iodophenyl)-10,15,20-tri(tridecan-7-yl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5-(4-iodophenyl)-10,15,20-tri(tridecan-7-yl)-21,22-dihydroporphyrin
PubChem CID16742253
Molecular FormulaC65H95IN4
Molecular Weight1060.40 g/mol
Exact Mass1059.66
IUPAC Name5-(4-iodophenyl)-10,15,20-tri(tridecan-7-yl)-21,22-dihydroporphyrin
SMILESCCCCCCC(CCCCCC)c1c2nc(c(C(CCCCCC)CCCCCC)c3ccc([nH]3)[13c](-c3ccc(I)cc3)c3ccc([nH]3)c(C(CCCCCC)CCCCCC)c3nc1C=C3)C=C2
InChIInChI=1S/C65H95IN4/c1-7-13-19-25-31-49(32-26-20-14-8-2)62-54-41-43-56(67-54)63(50(33-27-21-15-9-3)34-28-22-16-10-4)58-45-47-60(69-58)65(52-37-39-53(66)40-38-52)61-48-46-59(70-61)64(57-44-42-55(62)68-57)51(35-29-23-17-11-5)36-30-24-18-12-6/h37-51,69-70H,7-36H2,1-6H3/b62-54-,62-55-,63-56-,63-58-,64-57-,64-59-,65-60-,65-61-/i65+1
InChIKeyXIGJDZJYVBMEBX-TXLFMWRKSA-N
XLogP22.00
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.40
LogP ≤ 522.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

5,10,15,20-tetrakis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135546579
5,20-bis(4-tert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 136913893
zinc 5,10,15,20-tetra(tridecan-7-yl)porphyrin-22,24-diide
CID 11159087
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
zinc [4-[10,15,20-tri(tridecan-7-yl)porphyrin-23,24-diid-5-yl]phenyl]methanol
CID 15975457
5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135501292
5,10,15,20-tetrakis(1-octylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 10191876
N-butyl-4-[10,15,20-tris[4-(butylamino)phenyl]-21,23-dihydroporphyrin-5-yl]aniline
CID 135491288
5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin
CID 170895192
5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin
CID 136900324
5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin
CID 11083733
10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin
CID 11194197

Frequently Asked Questions

What is the IUPAC name of 5-(4-iodophenyl)-10,15,20-tri(tridecan-7-yl)-21,22-dihydroporphyrin?
The IUPAC name of 5-(4-iodophenyl)-10,15,20-tri(tridecan-7-yl)-21,22-dihydroporphyrin (CID 16742253) is 5-(4-iodophenyl)-10,15,20-tri(tridecan-7-yl)-21,22-dihydroporphyrin.
What is the SMILES notation for 5-(4-iodophenyl)-10,15,20-tri(tridecan-7-yl)-21,22-dihydroporphyrin?
The canonical SMILES for 5-(4-iodophenyl)-10,15,20-tri(tridecan-7-yl)-21,22-dihydroporphyrin is CCCCCCC(CCCCCC)c1c2nc(c(C(CCCCCC)CCCCCC)c3ccc([nH]3)[13c](-c3ccc(I)cc3)c3ccc([nH]3)c(C(CCCCCC)CCCCCC)c3nc1C=C3)C=C2.
What is the InChIKey of 5-(4-iodophenyl)-10,15,20-tri(tridecan-7-yl)-21,22-dihydroporphyrin?
The InChIKey is XIGJDZJYVBMEBX-TXLFMWRKSA-N. The full InChI is InChI=1S/C65H95IN4/c1-7-13-19-25-31-49(32-26-20-14-8-2)62-54-41-43-56(67-54)63(50(33-27-21-15-9-3)34-28-22-16-10-4)58-45-47-60(69-58)65(52-37-39-53(66)40-38-52)61-48-46-59(70-61)64(57-44-42-55(62)68-57)51(35-29-23-17-11-5)36-30-24-18-12-6/h37-51,69-70H,7-36H2,1-6H3/b62-54-,62-55-,63-56-,63-58-,64-57-,64-59-,65-60-,65-61-/i65+1.
What are the key properties of 5-(4-iodophenyl)-10,15,20-tri(tridecan-7-yl)-21,22-dihydroporphyrin?
5-(4-iodophenyl)-10,15,20-tri(tridecan-7-yl)-21,22-dihydroporphyrin has a molecular weight of 1060.40 g/mol, XLogP of 22.00, 34 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-iodophenyl)-10,15,20-tri(tridecan-7-yl)-21,22-dihydroporphyrin is sourced from PubChem (CID 16742253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).