5-(3-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin

C45H32N4O — CID 135503083

IUPAC5-(3-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
SMILESCOc1cccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C45H32N4O/c1-50-33-19-11-18-32(28-33)45-40-26-24-38(48-40)43(30-14-7-3-8-15-30)36-22-20-34(46-36)42(29-12-5-2-6-13-29)35-21-23-37(47-35)44(31-16-9-4-10-17-31)39-25-27-41(45)49-39/h2-28,46,49H,1H3/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
InChIKeyVXODFODGPYBQOF-HIXPDHBDSA-N
MW644.78 g/mol
LogP11.33
Rot. Bonds5

About 5-(3-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin

5-(3-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin (PubChem CID 135503083) has the molecular formula C45H32N4O and a molecular weight of 644.78 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
PubChem CID135503083
Molecular FormulaC45H32N4O
Molecular Weight644.78 g/mol
Exact Mass644.26
IUPAC Name5-(3-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
SMILESCOc1cccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C45H32N4O/c1-50-33-19-11-18-32(28-33)45-40-26-24-38(48-40)43(30-14-7-3-8-15-30)36-22-20-34(46-36)42(29-12-5-2-6-13-29)35-21-23-37(47-35)44(31-16-9-4-10-17-31)39-25-27-41(45)49-39/h2-28,46,49H,1H3/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
InChIKeyVXODFODGPYBQOF-HIXPDHBDSA-N
XLogP11.33
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 511.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin?
The IUPAC name of 5-(3-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin (CID 135503083) is 5-(3-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 5-(3-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin?
The canonical SMILES for 5-(3-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin is COc1cccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin?
The InChIKey is VXODFODGPYBQOF-HIXPDHBDSA-N. The full InChI is InChI=1S/C45H32N4O/c1-50-33-19-11-18-32(28-33)45-40-26-24-38(48-40)43(30-14-7-3-8-15-30)36-22-20-34(46-36)42(29-12-5-2-6-13-29)35-21-23-37(47-35)44(31-16-9-4-10-17-31)39-25-27-41(45)49-39/h2-28,46,49H,1H3/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-.
What are the key properties of 5-(3-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin?
5-(3-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin has a molecular weight of 644.78 g/mol, XLogP of 11.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 135503083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).