5-[4-(1-bromopentoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin

C49H39BrN4O — CID 141235015

IUPAC5-[4-(1-bromopentoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
SMILESCCCCC(Br)Oc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C49H39BrN4O/c1-2-3-19-45(50)55-36-22-20-35(21-23-36)49-43-30-28-41(53-43)47(33-15-9-5-10-16-33)39-26-24-37(51-39)46(32-13-7-4-8-14-32)38-25-27-40(52-38)48(34-17-11-6-12-18-34)42-29-31-44(49)54-42/h4-18,20-31,45,51,54H,2-3,19H2,1H3/b46-37-,46-38-,47-39-,47-41-,48-40-,48-42-,49-43-,49-44-
InChIKeyJAHMLSQBSXYHEA-NNOJJDTRSA-N
MW779.78 g/mol
LogP13.61
Rot. Bonds9

About 5-[4-(1-bromopentoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin

5-[4-(1-bromopentoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin (PubChem CID 141235015) has the molecular formula C49H39BrN4O and a molecular weight of 779.78 g/mol. Its IUPAC name is 5-[4-(1-bromopentoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-[4-(1-bromopentoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
PubChem CID141235015
Molecular FormulaC49H39BrN4O
Molecular Weight779.78 g/mol
Exact Mass778.23
IUPAC Name5-[4-(1-bromopentoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
SMILESCCCCC(Br)Oc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C49H39BrN4O/c1-2-3-19-45(50)55-36-22-20-35(21-23-36)49-43-30-28-41(53-43)47(33-15-9-5-10-16-33)39-26-24-37(51-39)46(32-13-7-4-8-14-32)38-25-27-40(52-38)48(34-17-11-6-12-18-34)42-29-31-44(49)54-42/h4-18,20-31,45,51,54H,2-3,19H2,1H3/b46-37-,46-38-,47-39-,47-41-,48-40-,48-42-,49-43-,49-44-
InChIKeyJAHMLSQBSXYHEA-NNOJJDTRSA-N
XLogP13.61
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.78
LogP ≤ 513.61
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

5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
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
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
15-(4-methoxyphenyl)-10,20-bis(4-methylphenyl)-5-phenyl-21,22-dihydroporphyrin
CID 57355028
zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135782729
3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol
CID 136693994
5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol
CID 136753079
5,10-bis(4-dodecoxyphenyl)-15,20-dipyridin-3-yl-21,23-dihydroporphyrin
CID 137187412
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
5,10,15-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin
CID 136732211
5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 136754426

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-bromopentoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin?
The IUPAC name of 5-[4-(1-bromopentoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin (CID 141235015) is 5-[4-(1-bromopentoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 5-[4-(1-bromopentoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin?
The canonical SMILES for 5-[4-(1-bromopentoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin is CCCCC(Br)Oc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5-[4-(1-bromopentoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin?
The InChIKey is JAHMLSQBSXYHEA-NNOJJDTRSA-N. The full InChI is InChI=1S/C49H39BrN4O/c1-2-3-19-45(50)55-36-22-20-35(21-23-36)49-43-30-28-41(53-43)47(33-15-9-5-10-16-33)39-26-24-37(51-39)46(32-13-7-4-8-14-32)38-25-27-40(52-38)48(34-17-11-6-12-18-34)42-29-31-44(49)54-42/h4-18,20-31,45,51,54H,2-3,19H2,1H3/b46-37-,46-38-,47-39-,47-41-,48-40-,48-42-,49-43-,49-44-.
What are the key properties of 5-[4-(1-bromopentoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin?
5-[4-(1-bromopentoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin has a molecular weight of 779.78 g/mol, XLogP of 13.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-bromopentoxy)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 141235015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).