10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin

C48H38N4O4 — CID 66941537

IUPAC10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin
SMILESCOc1ccc(-c2c(-c3ccc(OC)cc3)c3c(-c4ccc(OC)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(OC)cc2)C=C6)[nH]5)C=C4)cc1
InChIInChI=1S/C48H38N4O4/c1-53-39-18-5-30(6-19-39)45-43-26-15-36(51-43)28-35-12-11-33(49-35)27-34-13-14-37(50-34)29-44-46(31-7-20-40(54-2)21-8-31)47(32-9-22-41(55-3)23-10-32)48(45)52(44)38-16-24-42(56-4)25-17-38/h5-29,49H,1-4H3/b33-27-,34-27-,35-28-,36-28-,37-29-,44-29-,45-43-,48-45-
InChIKeyWMPJIINTMGLMIS-PMCHXATASA-N
MW734.86 g/mol
LogP11.15
Rot. Bonds8

About 10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin

10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin (PubChem CID 66941537) has the molecular formula C48H38N4O4 and a molecular weight of 734.86 g/mol. Its IUPAC name is 10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin.

Molecular Properties

Compound Name10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin
PubChem CID66941537
Molecular FormulaC48H38N4O4
Molecular Weight734.86 g/mol
Exact Mass734.29
IUPAC Name10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin
SMILESCOc1ccc(-c2c(-c3ccc(OC)cc3)c3c(-c4ccc(OC)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(OC)cc2)C=C6)[nH]5)C=C4)cc1
InChIInChI=1S/C48H38N4O4/c1-53-39-18-5-30(6-19-39)45-43-26-15-36(51-43)28-35-12-11-33(49-35)27-34-13-14-37(50-34)29-44-46(31-7-20-40(54-2)21-8-31)47(32-9-22-41(55-3)23-10-32)48(45)52(44)38-16-24-42(56-4)25-17-38/h5-29,49H,1-4H3/b33-27-,34-27-,35-28-,36-28-,37-29-,44-29-,45-43-,48-45-
InChIKeyWMPJIINTMGLMIS-PMCHXATASA-N
XLogP11.15
TPSA83.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.86
LogP ≤ 511.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin?
The IUPAC name of 10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin (CID 66941537) is 10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin.
What is the SMILES notation for 10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin?
The canonical SMILES for 10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin is COc1ccc(-c2c(-c3ccc(OC)cc3)c3c(-c4ccc(OC)cc4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(OC)cc2)C=C6)[nH]5)C=C4)cc1.
What is the InChIKey of 10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin?
The InChIKey is WMPJIINTMGLMIS-PMCHXATASA-N. The full InChI is InChI=1S/C48H38N4O4/c1-53-39-18-5-30(6-19-39)45-43-26-15-36(51-43)28-35-12-11-33(49-35)27-34-13-14-37(50-34)29-44-46(31-7-20-40(54-2)21-8-31)47(32-9-22-41(55-3)23-10-32)48(45)52(44)38-16-24-42(56-4)25-17-38/h5-29,49H,1-4H3/b33-27-,34-27-,35-28-,36-28-,37-29-,44-29-,45-43-,48-45-.
What are the key properties of 10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin?
10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin has a molecular weight of 734.86 g/mol, XLogP of 11.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12,13,23-tetrakis(4-methoxyphenyl)-21H-porphyrin is sourced from PubChem (CID 66941537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).