15-[4-(2-bromoethyl)phenyl]-5,10,20-triphenyl-21,22-dihydroporphyrin

C46H33BrN4 — CID 11593008

IUPAC15-[4-(2-bromoethyl)phenyl]-5,10,20-triphenyl-21,22-dihydroporphyrin
SMILESBrCCc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C46H33BrN4/c47-29-28-30-16-18-34(19-17-30)46-41-26-24-39(50-41)44(32-12-6-2-7-13-32)37-22-20-35(48-37)43(31-10-4-1-5-11-31)36-21-23-38(49-36)45(33-14-8-3-9-15-33)40-25-27-42(46)51-40/h1-27,48-49H,28-29H2/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-
InChIKeyFUHVRTMTVFJIGX-CRLDETFASA-N
MW721.70 g/mol
LogP12.26
Rot. Bonds6

About 15-[4-(2-bromoethyl)phenyl]-5,10,20-triphenyl-21,22-dihydroporphyrin

15-[4-(2-bromoethyl)phenyl]-5,10,20-triphenyl-21,22-dihydroporphyrin (PubChem CID 11593008) has the molecular formula C46H33BrN4 and a molecular weight of 721.70 g/mol. Its IUPAC name is 15-[4-(2-bromoethyl)phenyl]-5,10,20-triphenyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name15-[4-(2-bromoethyl)phenyl]-5,10,20-triphenyl-21,22-dihydroporphyrin
PubChem CID11593008
Molecular FormulaC46H33BrN4
Molecular Weight721.70 g/mol
Exact Mass720.19
IUPAC Name15-[4-(2-bromoethyl)phenyl]-5,10,20-triphenyl-21,22-dihydroporphyrin
SMILESBrCCc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C46H33BrN4/c47-29-28-30-16-18-34(19-17-30)46-41-26-24-39(50-41)44(32-12-6-2-7-13-32)37-22-20-35(48-37)43(31-10-4-1-5-11-31)36-21-23-38(49-36)45(33-14-8-3-9-15-33)40-25-27-42(46)51-40/h1-27,48-49H,28-29H2/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-
InChIKeyFUHVRTMTVFJIGX-CRLDETFASA-N
XLogP12.26
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.70
LogP ≤ 512.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
5,15-bis[4-(3-iodopropyl)phenyl]-10,20-bis(4-phenylphenyl)-21,23-dihydroporphyrin
CID 137072443
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
5,10,15-triphenyl-20-[6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenanthren-3-yl]-21,23-dihydroporphyrin
CID 101030343
5-bromo-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135425278
zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135782729
boric acid;manganese;5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 158544247
5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354
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
10,15,20-triphenyl-5-pyridin-3-yl-21,22-dihydroporphyrin
CID 10627615
10,20-diphenyl-5,15-bis(trifluoromethyl)-21,22-dihydroporphyrin
CID 10723040
4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzenediazonium
CID 135453728

Frequently Asked Questions

What is the IUPAC name of 15-[4-(2-bromoethyl)phenyl]-5,10,20-triphenyl-21,22-dihydroporphyrin?
The IUPAC name of 15-[4-(2-bromoethyl)phenyl]-5,10,20-triphenyl-21,22-dihydroporphyrin (CID 11593008) is 15-[4-(2-bromoethyl)phenyl]-5,10,20-triphenyl-21,22-dihydroporphyrin.
What is the SMILES notation for 15-[4-(2-bromoethyl)phenyl]-5,10,20-triphenyl-21,22-dihydroporphyrin?
The canonical SMILES for 15-[4-(2-bromoethyl)phenyl]-5,10,20-triphenyl-21,22-dihydroporphyrin is BrCCc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc2C=C4)C=C3)cc1.
What is the InChIKey of 15-[4-(2-bromoethyl)phenyl]-5,10,20-triphenyl-21,22-dihydroporphyrin?
The InChIKey is FUHVRTMTVFJIGX-CRLDETFASA-N. The full InChI is InChI=1S/C46H33BrN4/c47-29-28-30-16-18-34(19-17-30)46-41-26-24-39(50-41)44(32-12-6-2-7-13-32)37-22-20-35(48-37)43(31-10-4-1-5-11-31)36-21-23-38(49-36)45(33-14-8-3-9-15-33)40-25-27-42(46)51-40/h1-27,48-49H,28-29H2/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-.
What are the key properties of 15-[4-(2-bromoethyl)phenyl]-5,10,20-triphenyl-21,22-dihydroporphyrin?
15-[4-(2-bromoethyl)phenyl]-5,10,20-triphenyl-21,22-dihydroporphyrin has a molecular weight of 721.70 g/mol, XLogP of 12.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4-(2-bromoethyl)phenyl]-5,10,20-triphenyl-21,22-dihydroporphyrin is sourced from PubChem (CID 11593008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).