5-[3-(4-imidazol-1-ylbutoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin

C51H40N6O — CID 136695206

IUPAC5-[3-(4-imidazol-1-ylbutoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3cccc(OCCCCn4ccnc4)c3)c3ccc([nH]3)c2-c2ccccc2)C=C1
InChIInChI=1S/C51H40N6O/c1-4-13-35(14-5-1)48-40-21-23-42(53-40)49(36-15-6-2-7-16-36)44-25-27-46(55-44)51(38-19-12-20-39(33-38)58-32-11-10-30-57-31-29-52-34-57)47-28-26-45(56-47)50(37-17-8-3-9-18-37)43-24-22-41(48)54-43/h1-9,12-29,31,33-34,53,56H,10-11,30,32H2/b48-40-,48-41-,49-42-,49-44-,50-43-,50-45-,51-46-,51-47-
InChIKeyRATGJHGNXMBBGY-PRWUXVGQSA-N
MW752.92 g/mol
LogP12.38
Rot. Bonds10

About 5-[3-(4-imidazol-1-ylbutoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin

5-[3-(4-imidazol-1-ylbutoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin (PubChem CID 136695206) has the molecular formula C51H40N6O and a molecular weight of 752.92 g/mol. Its IUPAC name is 5-[3-(4-imidazol-1-ylbutoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-[3-(4-imidazol-1-ylbutoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
PubChem CID136695206
Molecular FormulaC51H40N6O
Molecular Weight752.92 g/mol
Exact Mass752.33
IUPAC Name5-[3-(4-imidazol-1-ylbutoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3cccc(OCCCCn4ccnc4)c3)c3ccc([nH]3)c2-c2ccccc2)C=C1
InChIInChI=1S/C51H40N6O/c1-4-13-35(14-5-1)48-40-21-23-42(53-40)49(36-15-6-2-7-16-36)44-25-27-46(55-44)51(38-19-12-20-39(33-38)58-32-11-10-30-57-31-29-52-34-57)47-28-26-45(56-47)50(37-17-8-3-9-18-37)43-24-22-41(48)54-43/h1-9,12-29,31,33-34,53,56H,10-11,30,32H2/b48-40-,48-41-,49-42-,49-44-,50-43-,50-45-,51-46-,51-47-
InChIKeyRATGJHGNXMBBGY-PRWUXVGQSA-N
XLogP12.38
TPSA84.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.92
LogP ≤ 512.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(2-imidazol-1-ylethoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 136731907
5,10,15-triphenyl-20-[4-[6-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]hexoxy]phenyl]-21,23-dihydroporphyrin
CID 101169177
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
triethyl-[6-[3-[10,15,20-tris[3-[6-(triethylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium
CID 137252824
1-[8-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]octyl]pyrrolidine-2,5-dione
CID 136707596
1-[6-(3-methoxyphenoxy)hexyl]imidazole
CID 3758429
N-(3-imidazol-1-ylpropyl)-3-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)propanamide
CID 135423594
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
1-[4-(3-methylphenoxy)butyl]imidazole
CID 2841395
5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol
CID 136753079
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
5-(3,5-ditert-butylphenyl)-15-[3-[5-[3-[15-(3,5-ditert-butylphenyl)-10-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentoxy]phenyl]-20-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10-phenyl-21,23-dihydroporphyrin
CID 101228765

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-imidazol-1-ylbutoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin?
The IUPAC name of 5-[3-(4-imidazol-1-ylbutoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin (CID 136695206) is 5-[3-(4-imidazol-1-ylbutoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 5-[3-(4-imidazol-1-ylbutoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin?
The canonical SMILES for 5-[3-(4-imidazol-1-ylbutoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin is C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3cccc(OCCCCn4ccnc4)c3)c3ccc([nH]3)c2-c2ccccc2)C=C1.
What is the InChIKey of 5-[3-(4-imidazol-1-ylbutoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin?
The InChIKey is RATGJHGNXMBBGY-PRWUXVGQSA-N. The full InChI is InChI=1S/C51H40N6O/c1-4-13-35(14-5-1)48-40-21-23-42(53-40)49(36-15-6-2-7-16-36)44-25-27-46(55-44)51(38-19-12-20-39(33-38)58-32-11-10-30-57-31-29-52-34-57)47-28-26-45(56-47)50(37-17-8-3-9-18-37)43-24-22-41(48)54-43/h1-9,12-29,31,33-34,53,56H,10-11,30,32H2/b48-40-,48-41-,49-42-,49-44-,50-43-,50-45-,51-46-,51-47-.
What are the key properties of 5-[3-(4-imidazol-1-ylbutoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin?
5-[3-(4-imidazol-1-ylbutoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin has a molecular weight of 752.92 g/mol, XLogP of 12.38, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-imidazol-1-ylbutoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 136695206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).