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

C48H38N4O4 — CID 135542233

IUPAC5,10,15,20-tetrakis(3-methoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C48H38N4O4/c1-53-33-13-5-9-29(25-33)45-37-17-19-39(49-37)46(30-10-6-14-34(26-30)54-2)41-21-23-43(51-41)48(32-12-8-16-36(28-32)56-4)44-24-22-42(52-44)47(40-20-18-38(45)50-40)31-11-7-15-35(27-31)55-3/h5-28,49,52H,1-4H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
InChIKeyDNMOKGCCGNYHJH-PJEPRTEXSA-N
MW734.86 g/mol
LogP11.36
Rot. Bonds8

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

5,10,15,20-tetrakis(3-methoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 135542233) has the molecular formula C48H38N4O4 and a molecular weight of 734.86 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(3-methoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(3-methoxyphenyl)-21,23-dihydroporphyrin
PubChem CID135542233
Molecular FormulaC48H38N4O4
Molecular Weight734.86 g/mol
Exact Mass734.29
IUPAC Name5,10,15,20-tetrakis(3-methoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C48H38N4O4/c1-53-33-13-5-9-29(25-33)45-37-17-19-39(49-37)46(30-10-6-14-34(26-30)54-2)41-21-23-43(51-41)48(32-12-8-16-36(28-32)56-4)44-24-22-42(52-44)47(40-20-18-38(45)50-40)31-11-7-15-35(27-31)55-3/h5-28,49,52H,1-4H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-
InChIKeyDNMOKGCCGNYHJH-PJEPRTEXSA-N
XLogP11.36
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.86
LogP ≤ 511.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(3-methoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(3-methoxyphenyl)-21,23-dihydroporphyrin (CID 135542233) is 5,10,15,20-tetrakis(3-methoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(3-methoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(3-methoxyphenyl)-21,23-dihydroporphyrin is COc1cccc(-c2c3nc(c(-c4cccc(OC)c4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4nc(c(-c5cccc(OC)c5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 5,10,15,20-tetrakis(3-methoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is DNMOKGCCGNYHJH-PJEPRTEXSA-N. The full InChI is InChI=1S/C48H38N4O4/c1-53-33-13-5-9-29(25-33)45-37-17-19-39(49-37)46(30-10-6-14-34(26-30)54-2)41-21-23-43(51-41)48(32-12-8-16-36(28-32)56-4)44-24-22-42(52-44)47(40-20-18-38(45)50-40)31-11-7-15-35(27-31)55-3/h5-28,49,52H,1-4H3/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-.
What are the key properties of 5,10,15,20-tetrakis(3-methoxyphenyl)-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(3-methoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 734.86 g/mol, XLogP of 11.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(3-methoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135542233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).