5,10,15-tris(4-methylphenyl)-20-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]-21,23-dihydroporphyrin

C58H56N4O6 — CID 136913274

IUPAC5,10,15-tris(4-methylphenyl)-20-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]-21,23-dihydroporphyrin
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(OCC5COCCOCCOCCOCCO5)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C58H56N4O6/c1-38-4-10-41(11-5-38)55-47-20-22-49(59-47)56(42-12-6-39(2)7-13-42)51-24-26-53(61-51)58(54-27-25-52(62-54)57(50-23-21-48(55)60-50)43-14-8-40(3)9-15-43)44-16-18-45(19-17-44)68-37-46-36-66-33-32-64-29-28-63-30-31-65-34-35-67-46/h4-27,46,59,62H,28-37H2,1-3H3/b55-47-,55-48-,56-49-,56-51-,57-50-,57-52-,58-53-,58-54-
InChIKeyROXCXFKZTCHVKE-MXRZNNOWSA-N
MW905.11 g/mol
LogP12.09
Rot. Bonds7

About 5,10,15-tris(4-methylphenyl)-20-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]-21,23-dihydroporphyrin

5,10,15-tris(4-methylphenyl)-20-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]-21,23-dihydroporphyrin (PubChem CID 136913274) has the molecular formula C58H56N4O6 and a molecular weight of 905.11 g/mol. Its IUPAC name is 5,10,15-tris(4-methylphenyl)-20-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(4-methylphenyl)-20-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]-21,23-dihydroporphyrin
PubChem CID136913274
Molecular FormulaC58H56N4O6
Molecular Weight905.11 g/mol
Exact Mass904.42
IUPAC Name5,10,15-tris(4-methylphenyl)-20-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]-21,23-dihydroporphyrin
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(OCC5COCCOCCOCCOCCO5)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C58H56N4O6/c1-38-4-10-41(11-5-38)55-47-20-22-49(59-47)56(42-12-6-39(2)7-13-42)51-24-26-53(61-51)58(54-27-25-52(62-54)57(50-23-21-48(55)60-50)43-14-8-40(3)9-15-43)44-16-18-45(19-17-44)68-37-46-36-66-33-32-64-29-28-63-30-31-65-34-35-67-46/h4-27,46,59,62H,28-37H2,1-3H3/b55-47-,55-48-,56-49-,56-51-,57-50-,57-52-,58-53-,58-54-
InChIKeyROXCXFKZTCHVKE-MXRZNNOWSA-N
XLogP12.09
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.11
LogP ≤ 512.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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2-[(4-methylphenoxy)methyl]oxirane;propane
CID 90972730
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
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-tri(cyclopenta-1,3-dien-1-yl)-20-(4-methylphenyl)-21,23-dihydroporphyrin
CID 136843859
5-methyl-2-[4-(oxiran-2-ylmethoxy)phenyl]pyridine
CID 59790923
[4-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phenyl]methanol
CID 135508187
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]oxane-3,4,5-triol
CID 136674025
copper trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 10011498
3-[6-(1,4-dioxan-2-ylmethoxy)naphthalen-2-yl]-1-methylpyrazole
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5-methyl-2-[4-(oxiran-2-ylmethoxy)phenyl]pyrimidine
CID 59790994

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(4-methylphenyl)-20-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-tris(4-methylphenyl)-20-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]-21,23-dihydroporphyrin (CID 136913274) is 5,10,15-tris(4-methylphenyl)-20-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-tris(4-methylphenyl)-20-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-tris(4-methylphenyl)-20-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]-21,23-dihydroporphyrin is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(OCC5COCCOCCOCCOCCO5)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,10,15-tris(4-methylphenyl)-20-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]-21,23-dihydroporphyrin?
The InChIKey is ROXCXFKZTCHVKE-MXRZNNOWSA-N. The full InChI is InChI=1S/C58H56N4O6/c1-38-4-10-41(11-5-38)55-47-20-22-49(59-47)56(42-12-6-39(2)7-13-42)51-24-26-53(61-51)58(54-27-25-52(62-54)57(50-23-21-48(55)60-50)43-14-8-40(3)9-15-43)44-16-18-45(19-17-44)68-37-46-36-66-33-32-64-29-28-63-30-31-65-34-35-67-46/h4-27,46,59,62H,28-37H2,1-3H3/b55-47-,55-48-,56-49-,56-51-,57-50-,57-52-,58-53-,58-54-.
What are the key properties of 5,10,15-tris(4-methylphenyl)-20-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]-21,23-dihydroporphyrin?
5,10,15-tris(4-methylphenyl)-20-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]-21,23-dihydroporphyrin has a molecular weight of 905.11 g/mol, XLogP of 12.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(4-methylphenyl)-20-[4-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethoxy)phenyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 136913274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).