5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin

C48H46N4O3 — CID 136798653

IUPAC5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
SMILESCCCCCCCc1c2nc(c(-c3cccc(OC)c3)c3ccc([nH]3)c(-c3cccc(OC)c3)c3nc(c(-c4cccc(OC)c4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C48H46N4O3/c1-5-6-7-8-9-19-37-38-20-22-40(49-38)46(31-13-10-16-34(28-31)53-2)42-24-26-44(51-42)48(33-15-12-18-36(30-33)55-4)45-27-25-43(52-45)47(41-23-21-39(37)50-41)32-14-11-17-35(29-32)54-3/h10-18,20-30,49,52H,5-9,19H2,1-4H3/b38-37-,39-37-,46-40-,46-42-,47-41-,47-43-,48-44-,48-45-
InChIKeySCECEVNQXDMZHZ-WOXFXTDMSA-N
MW726.92 g/mol
LogP12.20
Rot. Bonds12

About 5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin

5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 136798653) has the molecular formula C48H46N4O3 and a molecular weight of 726.92 g/mol. Its IUPAC name is 5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
PubChem CID136798653
Molecular FormulaC48H46N4O3
Molecular Weight726.92 g/mol
Exact Mass726.36
IUPAC Name5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
SMILESCCCCCCCc1c2nc(c(-c3cccc(OC)c3)c3ccc([nH]3)c(-c3cccc(OC)c3)c3nc(c(-c4cccc(OC)c4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C48H46N4O3/c1-5-6-7-8-9-19-37-38-20-22-40(49-38)46(31-13-10-16-34(28-31)53-2)42-24-26-44(51-42)48(33-15-12-18-36(30-33)55-4)45-27-25-43(52-45)47(41-23-21-39(37)50-41)32-14-11-17-35(29-32)54-3/h10-18,20-30,49,52H,5-9,19H2,1-4H3/b38-37-,39-37-,46-40-,46-42-,47-41-,47-43-,48-44-,48-45-
InChIKeySCECEVNQXDMZHZ-WOXFXTDMSA-N
XLogP12.20
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.92
LogP ≤ 512.20
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

2-[10-hexyl-20-(4-methoxyphenyl)-15-(5,10,15,20-tetraphenyl-21,23-dihydroporphyrin-2-yl)-21,23-dihydroporphyrin-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 44519560
3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136798654
2-[10-hexyl-20-(4-methoxyphenyl)-15-[5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-yl]-21,23-dihydroporphyrin-5-yl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 44519396
trimethyl-[3-[3-[15-[3-[3-(trimethylazaniumyl)propoxy]phenyl]-10-undecyl-21,24-dihydroporphyrin-5-yl]phenoxy]propyl]azanium dichloride
CID 10328444
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
(2S)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol
CID 138494259
10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 10699782
5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin
CID 86045230
dizinc;5-butyl-15-[15-butyl-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diid-5-yl]-10,20-bis(3-methoxyphenyl)porphyrin-22,24-diide
CID 71746166
(2S,3R)-5,20-bis(3-hydroxyphenyl)-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol
CID 121284948
10-hexyl-15-(4-methylphenyl)-5-(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 135863103
5,10,15,20-tetrakis(3-methylperoxyphenyl)-21,23-dihydroporphyrin
CID 137303704

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin (CID 136798653) is 5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin is CCCCCCCc1c2nc(c(-c3cccc(OC)c3)c3ccc([nH]3)c(-c3cccc(OC)c3)c3nc(c(-c4cccc(OC)c4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is SCECEVNQXDMZHZ-WOXFXTDMSA-N. The full InChI is InChI=1S/C48H46N4O3/c1-5-6-7-8-9-19-37-38-20-22-40(49-38)46(31-13-10-16-34(28-31)53-2)42-24-26-44(51-42)48(33-15-12-18-36(30-33)55-4)45-27-25-43(52-45)47(41-23-21-39(37)50-41)32-14-11-17-35(29-32)54-3/h10-18,20-30,49,52H,5-9,19H2,1-4H3/b38-37-,39-37-,46-40-,46-42-,47-41-,47-43-,48-44-,48-45-.
What are the key properties of 5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin?
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 726.92 g/mol, XLogP of 12.20, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136798653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).