2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one

C36H46N4O — CID 173381578

IUPAC2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one
SMILESCCC1=C(CC)c2cc3[nH]c(c(CC)c3CC)c(=O)c3[nH]c(cc4[nH]c(cc1n2)c(CC)c4CC)c(CC)c3CC
InChIInChI=1S/C36H46N4O/c1-9-20-22(11-3)30-18-32-24(13-5)26(15-7)34(39-32)36(41)35-27(16-8)25(14-6)33(40-35)19-31-23(12-4)21(10-2)29(38-31)17-28(20)37-30/h17-19,37,39-40H,9-16H2,1-8H3/b28-17-,30-18-,31-19-
InChIKeyRWQRDCMGIQMBFB-HKZHYHJHSA-N
MW550.79 g/mol
LogP8.99
Rot. Bonds8

About 2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one

2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one (PubChem CID 173381578) has the molecular formula C36H46N4O and a molecular weight of 550.79 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one
PubChem CID173381578
Molecular FormulaC36H46N4O
Molecular Weight550.79 g/mol
Exact Mass550.37
IUPAC Name2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one
SMILESCCC1=C(CC)c2cc3[nH]c(c(CC)c3CC)c(=O)c3[nH]c(cc4[nH]c(cc1n2)c(CC)c4CC)c(CC)c3CC
InChIInChI=1S/C36H46N4O/c1-9-20-22(11-3)30-18-32-24(13-5)26(15-7)34(39-32)36(41)35-27(16-8)25(14-6)33(40-35)19-31-23(12-4)21(10-2)29(38-31)17-28(20)37-30/h17-19,37,39-40H,9-16H2,1-8H3/b28-17-,30-18-,31-19-
InChIKeyRWQRDCMGIQMBFB-HKZHYHJHSA-N
XLogP8.99
TPSA77.33 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.79
LogP ≤ 58.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one?
The IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one (CID 173381578) is 2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one?
The canonical SMILES for 2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one is CCC1=C(CC)c2cc3[nH]c(c(CC)c3CC)c(=O)c3[nH]c(cc4[nH]c(cc1n2)c(CC)c4CC)c(CC)c3CC.
What is the InChIKey of 2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one?
The InChIKey is RWQRDCMGIQMBFB-HKZHYHJHSA-N. The full InChI is InChI=1S/C36H46N4O/c1-9-20-22(11-3)30-18-32-24(13-5)26(15-7)34(39-32)36(41)35-27(16-8)25(14-6)33(40-35)19-31-23(12-4)21(10-2)29(38-31)17-28(20)37-30/h17-19,37,39-40H,9-16H2,1-8H3/b28-17-,30-18-,31-19-.
What are the key properties of 2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one?
2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one has a molecular weight of 550.79 g/mol, XLogP of 8.99, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octaethyl-22,23-dihydro-21H-porphyrin-5-one is sourced from PubChem (CID 173381578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).