2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin

C44H54N4O3 — CID 160670225

IUPAC2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin
SMILESCCCCCCOc1cc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)cc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C44H54N4O3/c1-4-7-10-13-22-49-42-25-32(26-43(50-23-14-11-8-5-2)44(42)51-24-15-12-9-6-3)40-30-39-29-37-19-18-35(46-37)27-33-16-17-34(45-33)28-36-20-21-38(47-36)31-41(40)48-39/h16-21,25-31,46,48H,4-15,22-24H2,1-3H3/b33-27-,34-28-,35-27-,36-28-,37-29-,38-31-,39-29-,41-31-
InChIKeyDBNZYVLREYDTRM-RPVPEAEBSA-N
MW686.94 g/mol
LogP12.20
Rot. Bonds19

About 2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin

2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin (PubChem CID 160670225) has the molecular formula C44H54N4O3 and a molecular weight of 686.94 g/mol. Its IUPAC name is 2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin
PubChem CID160670225
Molecular FormulaC44H54N4O3
Molecular Weight686.94 g/mol
Exact Mass686.42
IUPAC Name2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin
SMILESCCCCCCOc1cc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)cc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C44H54N4O3/c1-4-7-10-13-22-49-42-25-32(26-43(50-23-14-11-8-5-2)44(42)51-24-15-12-9-6-3)40-30-39-29-37-19-18-35(46-37)27-33-16-17-34(45-33)28-36-20-21-38(47-36)31-41(40)48-39/h16-21,25-31,46,48H,4-15,22-24H2,1-3H3/b33-27-,34-28-,35-27-,36-28-,37-29-,38-31-,39-29-,41-31-
InChIKeyDBNZYVLREYDTRM-RPVPEAEBSA-N
XLogP12.20
TPSA85.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.94
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-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin
CID 22228528
2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin
CID 22228529
2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin
CID 23024643
2-undecyl-21,22-dihydroporphyrin
CID 70152692
5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin
CID 136740509
2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin
CID 160943824
13-(2,3,5,6-tetrafluoro-4-hexadecoxyphenyl)-21,22-dihydroporphyrin
CID 163446405
2-(4-propyl-2-pyridinyl)-21,22-dihydroporphyrin
CID 154141632
5,10,15-tris(2-dodecoxyphenyl)-21,23-dihydroporphyrin
CID 136682901
5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
CID 139249949
3-(21,22-dihydroporphyrin-2-yloxy)propane-1,1-diamine;manganese
CID 70007188
2-ethyl-21,22-dihydroporphyrin;nickel
CID 174658544

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin?
The IUPAC name of 2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin (CID 160670225) is 2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin is CCCCCCOc1cc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)cc(OCCCCCC)c1OCCCCCC.
What is the InChIKey of 2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin?
The InChIKey is DBNZYVLREYDTRM-RPVPEAEBSA-N. The full InChI is InChI=1S/C44H54N4O3/c1-4-7-10-13-22-49-42-25-32(26-43(50-23-14-11-8-5-2)44(42)51-24-15-12-9-6-3)40-30-39-29-37-19-18-35(46-37)27-33-16-17-34(45-33)28-36-20-21-38(47-36)31-41(40)48-39/h16-21,25-31,46,48H,4-15,22-24H2,1-3H3/b33-27-,34-28-,35-27-,36-28-,37-29-,38-31-,39-29-,41-31-.
What are the key properties of 2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin?
2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin has a molecular weight of 686.94 g/mol, XLogP of 12.20, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 160670225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).