5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin

C52H45N5O4 — CID 137246690

IUPAC5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4N2CCCC2)C=C3)cc1
InChIInChI=1S/C52H45N5O4/c1-58-36-15-7-32(8-16-36)48-40-23-24-41(53-40)49(33-9-17-37(59-2)18-10-33)43-27-28-45(55-43)51(35-13-21-39(61-4)22-14-35)52-47(57-29-5-6-30-57)31-46(56-52)50(44-26-25-42(48)54-44)34-11-19-38(60-3)20-12-34/h7-28,31,54-55H,5-6,29-30H2,1-4H3/b48-40-,48-42-,49-41-,49-43-,50-44-,50-46-,51-45-,52-51-
InChIKeyQORJDNUWUFKYOF-MUUCMCKSSA-N
MW803.96 g/mol
LogP11.78
Rot. Bonds9

About 5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin

5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin (PubChem CID 137246690) has the molecular formula C52H45N5O4 and a molecular weight of 803.96 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin
PubChem CID137246690
Molecular FormulaC52H45N5O4
Molecular Weight803.96 g/mol
Exact Mass803.35
IUPAC Name5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4N2CCCC2)C=C3)cc1
InChIInChI=1S/C52H45N5O4/c1-58-36-15-7-32(8-16-36)48-40-23-24-41(53-40)49(33-9-17-37(59-2)18-10-33)43-27-28-45(55-43)51(35-13-21-39(61-4)22-14-35)52-47(57-29-5-6-30-57)31-46(56-52)50(44-26-25-42(48)54-44)34-11-19-38(60-3)20-12-34/h7-28,31,54-55H,5-6,29-30H2,1-4H3/b48-40-,48-42-,49-41-,49-43-,50-44-,50-46-,51-45-,52-51-
InChIKeyQORJDNUWUFKYOF-MUUCMCKSSA-N
XLogP11.78
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.96
LogP ≤ 511.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin (CID 137246690) is 5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin is COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4N2CCCC2)C=C3)cc1.
What is the InChIKey of 5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin?
The InChIKey is QORJDNUWUFKYOF-MUUCMCKSSA-N. The full InChI is InChI=1S/C52H45N5O4/c1-58-36-15-7-32(8-16-36)48-40-23-24-41(53-40)49(33-9-17-37(59-2)18-10-33)43-27-28-45(55-43)51(35-13-21-39(61-4)22-14-35)52-47(57-29-5-6-30-57)31-46(56-52)50(44-26-25-42(48)54-44)34-11-19-38(60-3)20-12-34/h7-28,31,54-55H,5-6,29-30H2,1-4H3/b48-40-,48-42-,49-41-,49-43-,50-44-,50-46-,51-45-,52-51-.
What are the key properties of 5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin has a molecular weight of 803.96 g/mol, XLogP of 11.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolidin-1-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 137246690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).