2,7,12,17-tetrakis(2-methoxyphenyl)-3,8,13,18-tetramethyl-21,23-dihydroporphyrin

C52H46N4O4 — CID 135533344

IUPAC2,7,12,17-tetrakis(2-methoxyphenyl)-3,8,13,18-tetramethyl-21,23-dihydroporphyrin
SMILESCOc1ccccc1C1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5-c1ccccc1OC)C(C)=C4c1ccccc1OC)c(C)c3-c1ccccc1OC
InChIInChI=1S/C52H46N4O4/c1-29-37-25-42-50(34-18-10-14-22-46(34)58-6)31(3)39(54-42)27-44-52(36-20-12-16-24-48(36)60-8)32(4)40(56-44)28-43-51(35-19-11-15-23-47(35)59-7)30(2)38(55-43)26-41(53-37)49(29)33-17-9-13-21-45(33)57-5/h9-28,53,56H,1-8H3/b37-25-,38-26-,39-27-,40-28-,41-26-,42-25-,43-28-,44-27-
InChIKeyXYPQZRJGMCXVTO-LMWXFGCKSA-N
MW790.96 g/mol
LogP12.26
Rot. Bonds8

About 2,7,12,17-tetrakis(2-methoxyphenyl)-3,8,13,18-tetramethyl-21,23-dihydroporphyrin

2,7,12,17-tetrakis(2-methoxyphenyl)-3,8,13,18-tetramethyl-21,23-dihydroporphyrin (PubChem CID 135533344) has the molecular formula C52H46N4O4 and a molecular weight of 790.96 g/mol. Its IUPAC name is 2,7,12,17-tetrakis(2-methoxyphenyl)-3,8,13,18-tetramethyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name2,7,12,17-tetrakis(2-methoxyphenyl)-3,8,13,18-tetramethyl-21,23-dihydroporphyrin
PubChem CID135533344
Molecular FormulaC52H46N4O4
Molecular Weight790.96 g/mol
Exact Mass790.35
IUPAC Name2,7,12,17-tetrakis(2-methoxyphenyl)-3,8,13,18-tetramethyl-21,23-dihydroporphyrin
SMILESCOc1ccccc1C1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5-c1ccccc1OC)C(C)=C4c1ccccc1OC)c(C)c3-c1ccccc1OC
InChIInChI=1S/C52H46N4O4/c1-29-37-25-42-50(34-18-10-14-22-46(34)58-6)31(3)39(54-42)27-44-52(36-20-12-16-24-48(36)60-8)32(4)40(56-44)28-43-51(35-19-11-15-23-47(35)59-7)30(2)38(55-43)26-41(53-37)49(29)33-17-9-13-21-45(33)57-5/h9-28,53,56H,1-8H3/b37-25-,38-26-,39-27-,40-28-,41-26-,42-25-,43-28-,44-27-
InChIKeyXYPQZRJGMCXVTO-LMWXFGCKSA-N
XLogP12.26
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.96
LogP ≤ 512.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,7,12,17-tetrakis(2-methoxyphenyl)-3,8,13,18-tetramethyl-21,23-dihydroporphyrin with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetrakis(2-methoxyphenyl)-3,8,13,18-tetramethyl-21,23-dihydroporphyrin?
The IUPAC name of 2,7,12,17-tetrakis(2-methoxyphenyl)-3,8,13,18-tetramethyl-21,23-dihydroporphyrin (CID 135533344) is 2,7,12,17-tetrakis(2-methoxyphenyl)-3,8,13,18-tetramethyl-21,23-dihydroporphyrin.
What is the SMILES notation for 2,7,12,17-tetrakis(2-methoxyphenyl)-3,8,13,18-tetramethyl-21,23-dihydroporphyrin?
The canonical SMILES for 2,7,12,17-tetrakis(2-methoxyphenyl)-3,8,13,18-tetramethyl-21,23-dihydroporphyrin is COc1ccccc1C1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5-c1ccccc1OC)C(C)=C4c1ccccc1OC)c(C)c3-c1ccccc1OC.
What is the InChIKey of 2,7,12,17-tetrakis(2-methoxyphenyl)-3,8,13,18-tetramethyl-21,23-dihydroporphyrin?
The InChIKey is XYPQZRJGMCXVTO-LMWXFGCKSA-N. The full InChI is InChI=1S/C52H46N4O4/c1-29-37-25-42-50(34-18-10-14-22-46(34)58-6)31(3)39(54-42)27-44-52(36-20-12-16-24-48(36)60-8)32(4)40(56-44)28-43-51(35-19-11-15-23-47(35)59-7)30(2)38(55-43)26-41(53-37)49(29)33-17-9-13-21-45(33)57-5/h9-28,53,56H,1-8H3/b37-25-,38-26-,39-27-,40-28-,41-26-,42-25-,43-28-,44-27-.
What are the key properties of 2,7,12,17-tetrakis(2-methoxyphenyl)-3,8,13,18-tetramethyl-21,23-dihydroporphyrin?
2,7,12,17-tetrakis(2-methoxyphenyl)-3,8,13,18-tetramethyl-21,23-dihydroporphyrin has a molecular weight of 790.96 g/mol, XLogP of 12.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetrakis(2-methoxyphenyl)-3,8,13,18-tetramethyl-21,23-dihydroporphyrin is sourced from PubChem (CID 135533344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).