2-[4-(2-bromoethoxy)phenyl]-21,22-dihydroporphyrin

C28H21BrN4O — CID 172831949

IUPAC2-[4-(2-bromoethoxy)phenyl]-21,22-dihydroporphyrin
SMILESBrCCOc1ccc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)cc1
InChIInChI=1S/C28H21BrN4O/c29-11-12-34-26-9-1-18(2-10-26)27-16-25-15-23-6-5-21(31-23)13-19-3-4-20(30-19)14-22-7-8-24(32-22)17-28(27)33-25/h1-10,13-17,31,33H,11-12H2/b19-13-,20-14-,21-13-,22-14-,23-15-,24-17-,25-15-,28-17-
InChIKeyPHBWLTYYUQVZMB-YGKYYQRHSA-N
MW509.41 g/mol
LogP7.10
Rot. Bonds4

About 2-[4-(2-bromoethoxy)phenyl]-21,22-dihydroporphyrin

2-[4-(2-bromoethoxy)phenyl]-21,22-dihydroporphyrin (PubChem CID 172831949) has the molecular formula C28H21BrN4O and a molecular weight of 509.41 g/mol. Its IUPAC name is 2-[4-(2-bromoethoxy)phenyl]-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2-[4-(2-bromoethoxy)phenyl]-21,22-dihydroporphyrin
PubChem CID172831949
Molecular FormulaC28H21BrN4O
Molecular Weight509.41 g/mol
Exact Mass508.09
IUPAC Name2-[4-(2-bromoethoxy)phenyl]-21,22-dihydroporphyrin
SMILESBrCCOc1ccc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)cc1
InChIInChI=1S/C28H21BrN4O/c29-11-12-34-26-9-1-18(2-10-26)27-16-25-15-23-6-5-21(31-23)13-19-3-4-20(30-19)14-22-7-8-24(32-22)17-28(27)33-25/h1-10,13-17,31,33H,11-12H2/b19-13-,20-14-,21-13-,22-14-,23-15-,24-17-,25-15-,28-17-
InChIKeyPHBWLTYYUQVZMB-YGKYYQRHSA-N
XLogP7.10
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.41
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethoxyphenyl)-21,22-dihydroporphyrin
CID 22228529
argon;2-phenyl-21,22-dihydroporphyrin
CID 174855611
2-(3,4,5-trihexoxyphenyl)-21,22-dihydroporphyrin
CID 160670225
2-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin
CID 22228528
3-(21,22-dihydroporphyrin-2-yl)aniline;manganese
CID 175045676
bis(3-[4-(22,23-dihydroporphyrin-2-yl)phenoxy]propyl-trimethylazanium) dichloride
CID 161166779
2-(2,3,4,5,6-pentafluorophenyl)-21,22-dihydroporphyrin
CID 23510854
CID 157119570
CID 157119570
zinc 21,22-dihydroporphyrin
CID 21123910
CID 175757831
CID 175757831
difluoromanganese;21,22-dihydroporphyrin
CID 71270819
iron;13-(4-methoxyphenyl)-21,22-dihydroporphyrin
CID 162251253

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromoethoxy)phenyl]-21,22-dihydroporphyrin?
The IUPAC name of 2-[4-(2-bromoethoxy)phenyl]-21,22-dihydroporphyrin (CID 172831949) is 2-[4-(2-bromoethoxy)phenyl]-21,22-dihydroporphyrin.
What is the SMILES notation for 2-[4-(2-bromoethoxy)phenyl]-21,22-dihydroporphyrin?
The canonical SMILES for 2-[4-(2-bromoethoxy)phenyl]-21,22-dihydroporphyrin is BrCCOc1ccc(-c2cc3cc4ccc(cc5nc(cc6nc(cc2[nH]3)C=C6)C=C5)[nH]4)cc1.
What is the InChIKey of 2-[4-(2-bromoethoxy)phenyl]-21,22-dihydroporphyrin?
The InChIKey is PHBWLTYYUQVZMB-YGKYYQRHSA-N. The full InChI is InChI=1S/C28H21BrN4O/c29-11-12-34-26-9-1-18(2-10-26)27-16-25-15-23-6-5-21(31-23)13-19-3-4-20(30-19)14-22-7-8-24(32-22)17-28(27)33-25/h1-10,13-17,31,33H,11-12H2/b19-13-,20-14-,21-13-,22-14-,23-15-,24-17-,25-15-,28-17-.
What are the key properties of 2-[4-(2-bromoethoxy)phenyl]-21,22-dihydroporphyrin?
2-[4-(2-bromoethoxy)phenyl]-21,22-dihydroporphyrin has a molecular weight of 509.41 g/mol, XLogP of 7.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromoethoxy)phenyl]-21,22-dihydroporphyrin is sourced from PubChem (CID 172831949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).