5-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin

C49H32N4 — CID 177447247

IUPAC5-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
SMILESC1=CC=CC=1c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C49H32N4/c1-4-14-34(15-5-1)46-38-24-26-40(50-38)47(35-16-6-2-7-17-35)42-28-30-44(52-42)49(37-22-20-33(21-23-37)32-12-10-11-13-32)45-31-29-43(53-45)48(36-18-8-3-9-19-36)41-27-25-39(46)51-41/h1-12,14-31,50,53H/b46-38-,46-39-,47-40-,47-42-,48-41-,48-43-,49-44-,49-45-
InChIKeyMOSYRLZIZJIGAV-VUXQGAMNSA-N
MW676.82 g/mol
LogP12.43
Rot. Bonds5

About 5-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin

5-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin (PubChem CID 177447247) has the molecular formula C49H32N4 and a molecular weight of 676.82 g/mol. Its IUPAC name is 5-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
PubChem CID177447247
Molecular FormulaC49H32N4
Molecular Weight676.82 g/mol
Exact Mass676.26
IUPAC Name5-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
SMILESC1=CC=CC=1c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C49H32N4/c1-4-14-34(15-5-1)46-38-24-26-40(50-38)47(35-16-6-2-7-17-35)42-28-30-44(52-42)49(37-22-20-33(21-23-37)32-12-10-11-13-32)45-31-29-43(53-45)48(36-18-8-3-9-19-36)41-27-25-39(46)51-41/h1-12,14-31,50,53H/b46-38-,46-39-,47-40-,47-42-,48-41-,48-43-,49-44-,49-45-
InChIKeyMOSYRLZIZJIGAV-VUXQGAMNSA-N
XLogP12.43
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 512.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin?
The IUPAC name of 5-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin (CID 177447247) is 5-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 5-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin?
The canonical SMILES for 5-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin is C1=CC=CC=1c1ccc(-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-cyclopenta-1,2,4-trien-1-ylphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin?
The InChIKey is MOSYRLZIZJIGAV-VUXQGAMNSA-N. The full InChI is InChI=1S/C49H32N4/c1-4-14-34(15-5-1)46-38-24-26-40(50-38)47(35-16-6-2-7-17-35)42-28-30-44(52-42)49(37-22-20-33(21-23-37)32-12-10-11-13-32)45-31-29-43(53-45)48(36-18-8-3-9-19-36)41-27-25-39(46)51-41/h1-12,14-31,50,53H/b46-38-,46-39-,47-40-,47-42-,48-41-,48-43-,49-44-,49-45-.
What are the key properties of 5-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin?
5-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin has a molecular weight of 676.82 g/mol, XLogP of 12.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopenta-1,2,4-trien-1-ylphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 177447247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).