5-bromo-15-(3-nitrophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin

C38H24BrN5O3 — CID 135540976

IUPAC5-bromo-15-(3-nitrophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin
SMILESO=[N+]([O-])c1cccc(Oc2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(Br)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C38H24BrN5O3/c39-37-31-18-14-27(40-31)35(23-8-3-1-4-9-23)29-16-20-33(42-29)38(47-26-13-7-12-25(22-26)44(45)46)34-21-17-30(43-34)36(24-10-5-2-6-11-24)28-15-19-32(37)41-28/h1-22,40,43H/b35-27-,35-29-,36-28-,36-30-,37-31+,37-32+,38-33+,38-34+
InChIKeyHOVCNQITUNVOLY-KRYHAOAMSA-N
MW678.55 g/mol
LogP10.45
Rot. Bonds5

About 5-bromo-15-(3-nitrophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin

5-bromo-15-(3-nitrophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin (PubChem CID 135540976) has the molecular formula C38H24BrN5O3 and a molecular weight of 678.55 g/mol. Its IUPAC name is 5-bromo-15-(3-nitrophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-bromo-15-(3-nitrophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin
PubChem CID135540976
Molecular FormulaC38H24BrN5O3
Molecular Weight678.55 g/mol
Exact Mass677.11
IUPAC Name5-bromo-15-(3-nitrophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin
SMILESO=[N+]([O-])c1cccc(Oc2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(Br)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C38H24BrN5O3/c39-37-31-18-14-27(40-31)35(23-8-3-1-4-9-23)29-16-20-33(42-29)38(47-26-13-7-12-25(22-26)44(45)46)34-21-17-30(43-34)36(24-10-5-2-6-11-24)28-15-19-32(37)41-28/h1-22,40,43H/b35-27-,35-29-,36-28-,36-30-,37-31+,37-32+,38-33+,38-34+
InChIKeyHOVCNQITUNVOLY-KRYHAOAMSA-N
XLogP10.45
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.55
LogP ≤ 510.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135425278
10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-(3-nitrophenyl)-21,22-dihydroporphyrin
CID 11967237
2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
CID 102079866
methyl 4-[10,20-dibromo-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135445297
1-[3-[10,20-dibromo-15-[3-(1,1-dihydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethane-1,1-diol
CID 162517667
5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin
CID 136777623
N-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine
CID 136683340
5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin
CID 135496782
2,3,12,13-tetrabromo-5-(4-nitrophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 136764923
10-bromo-5,15-diphenyl-21,23-dihydroporphyrin;10,20-diphenyl-21,22-dihydroporphyrin
CID 173159582
5,10,15,20-tetrakis(3-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin
CID 135480454
2-[3-[10,20-dibromo-15-[3-[carboxy(propoxy)methoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]-2-propoxyacetic acid
CID 162517640

Frequently Asked Questions

What is the IUPAC name of 5-bromo-15-(3-nitrophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin?
The IUPAC name of 5-bromo-15-(3-nitrophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin (CID 135540976) is 5-bromo-15-(3-nitrophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 5-bromo-15-(3-nitrophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin?
The canonical SMILES for 5-bromo-15-(3-nitrophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin is O=[N+]([O-])c1cccc(Oc2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(Br)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 5-bromo-15-(3-nitrophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin?
The InChIKey is HOVCNQITUNVOLY-KRYHAOAMSA-N. The full InChI is InChI=1S/C38H24BrN5O3/c39-37-31-18-14-27(40-31)35(23-8-3-1-4-9-23)29-16-20-33(42-29)38(47-26-13-7-12-25(22-26)44(45)46)34-21-17-30(43-34)36(24-10-5-2-6-11-24)28-15-19-32(37)41-28/h1-22,40,43H/b35-27-,35-29-,36-28-,36-30-,37-31+,37-32+,38-33+,38-34+.
What are the key properties of 5-bromo-15-(3-nitrophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin?
5-bromo-15-(3-nitrophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin has a molecular weight of 678.55 g/mol, XLogP of 10.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-15-(3-nitrophenoxy)-10,20-diphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 135540976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).