2,3,7,8,12,13,17,18-octakis(2-methoxyethoxy)-21,23-dihydroporphyrin

C44H62N4O16 — CID 147705585

IUPAC2,3,7,8,12,13,17,18-octakis(2-methoxyethoxy)-21,23-dihydroporphyrin
SMILESCOCCOC1=C(OCCOC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(OCCOC)c5OCCOC)C(OCCOC)=C4OCCOC)c(OCCOC)c3OCCOC
InChIInChI=1S/C44H62N4O16/c1-49-9-17-57-37-29-25-31-39(59-19-11-51-3)41(61-21-13-53-5)33(46-31)27-35-43(63-23-15-55-7)44(64-24-16-56-8)36(48-35)28-34-42(62-22-14-54-6)40(60-20-12-52-4)32(47-34)26-30(45-29)38(37)58-18-10-50-2/h25-28,45,48H,9-24H2,1-8H3/b29-25-,30-26-,31-25-,32-26-,33-27-,34-28-,35-27-,36-28-
InChIKeyGTSARBNZUOHBTB-KUACJATHSA-N
MW902.99 g/mol
LogP4.72
Rot. Bonds32

About 2,3,7,8,12,13,17,18-octakis(2-methoxyethoxy)-21,23-dihydroporphyrin

2,3,7,8,12,13,17,18-octakis(2-methoxyethoxy)-21,23-dihydroporphyrin (PubChem CID 147705585) has the molecular formula C44H62N4O16 and a molecular weight of 902.99 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octakis(2-methoxyethoxy)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octakis(2-methoxyethoxy)-21,23-dihydroporphyrin
PubChem CID147705585
Molecular FormulaC44H62N4O16
Molecular Weight902.99 g/mol
Exact Mass902.42
IUPAC Name2,3,7,8,12,13,17,18-octakis(2-methoxyethoxy)-21,23-dihydroporphyrin
SMILESCOCCOC1=C(OCCOC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(OCCOC)c5OCCOC)C(OCCOC)=C4OCCOC)c(OCCOC)c3OCCOC
InChIInChI=1S/C44H62N4O16/c1-49-9-17-57-37-29-25-31-39(59-19-11-51-3)41(61-21-13-53-5)33(46-31)27-35-43(63-23-15-55-7)44(64-24-16-56-8)36(48-35)28-34-42(62-22-14-54-6)40(60-20-12-52-4)32(47-34)26-30(45-29)38(37)58-18-10-50-2/h25-28,45,48H,9-24H2,1-8H3/b29-25-,30-26-,31-25-,32-26-,33-27-,34-28-,35-27-,36-28-
InChIKeyGTSARBNZUOHBTB-KUACJATHSA-N
XLogP4.72
TPSA205.04 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.99
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octakis(2-methoxyethoxy)-21,23-dihydroporphyrin?
The IUPAC name of 2,3,7,8,12,13,17,18-octakis(2-methoxyethoxy)-21,23-dihydroporphyrin (CID 147705585) is 2,3,7,8,12,13,17,18-octakis(2-methoxyethoxy)-21,23-dihydroporphyrin.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octakis(2-methoxyethoxy)-21,23-dihydroporphyrin?
The canonical SMILES for 2,3,7,8,12,13,17,18-octakis(2-methoxyethoxy)-21,23-dihydroporphyrin is COCCOC1=C(OCCOC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(OCCOC)c5OCCOC)C(OCCOC)=C4OCCOC)c(OCCOC)c3OCCOC.
What is the InChIKey of 2,3,7,8,12,13,17,18-octakis(2-methoxyethoxy)-21,23-dihydroporphyrin?
The InChIKey is GTSARBNZUOHBTB-KUACJATHSA-N. The full InChI is InChI=1S/C44H62N4O16/c1-49-9-17-57-37-29-25-31-39(59-19-11-51-3)41(61-21-13-53-5)33(46-31)27-35-43(63-23-15-55-7)44(64-24-16-56-8)36(48-35)28-34-42(62-22-14-54-6)40(60-20-12-52-4)32(47-34)26-30(45-29)38(37)58-18-10-50-2/h25-28,45,48H,9-24H2,1-8H3/b29-25-,30-26-,31-25-,32-26-,33-27-,34-28-,35-27-,36-28-.
What are the key properties of 2,3,7,8,12,13,17,18-octakis(2-methoxyethoxy)-21,23-dihydroporphyrin?
2,3,7,8,12,13,17,18-octakis(2-methoxyethoxy)-21,23-dihydroporphyrin has a molecular weight of 902.99 g/mol, XLogP of 4.72, 32 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octakis(2-methoxyethoxy)-21,23-dihydroporphyrin is sourced from PubChem (CID 147705585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).