2,3,7,8,12,13,17,18-octaethyl-10-methoxy-15-methyl-21,22-dihydroporphyrin

C38H50N4O — CID 59867175

IUPAC2,3,7,8,12,13,17,18-octaethyl-10-methoxy-15-methyl-21,22-dihydroporphyrin
SMILESCCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(c(CC)c3CC)c(OC)c3nc(c2C)C(CC)=C3CC)c(CC)c1CC
InChIInChI=1S/C38H50N4O/c1-11-22-23(12-2)31-20-33-25(14-4)27(16-6)36(41-33)38(43-10)37-29(18-8)28(17-7)35(42-37)21(9)34-26(15-5)24(13-3)32(40-34)19-30(22)39-31/h19-20,39,41H,11-18H2,1-10H3/b30-19-,31-20-,32-19-,33-20-,34-21-,35-21-,38-36+,38-37+
InChIKeyIKQWFWZTXKDKNS-HHMKDGJGSA-N
MW578.85 g/mol
LogP10.34
Rot. Bonds9

About 2,3,7,8,12,13,17,18-octaethyl-10-methoxy-15-methyl-21,22-dihydroporphyrin

2,3,7,8,12,13,17,18-octaethyl-10-methoxy-15-methyl-21,22-dihydroporphyrin (PubChem CID 59867175) has the molecular formula C38H50N4O and a molecular weight of 578.85 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octaethyl-10-methoxy-15-methyl-21,22-dihydroporphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octaethyl-10-methoxy-15-methyl-21,22-dihydroporphyrin
PubChem CID59867175
Molecular FormulaC38H50N4O
Molecular Weight578.85 g/mol
Exact Mass578.40
IUPAC Name2,3,7,8,12,13,17,18-octaethyl-10-methoxy-15-methyl-21,22-dihydroporphyrin
SMILESCCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(c(CC)c3CC)c(OC)c3nc(c2C)C(CC)=C3CC)c(CC)c1CC
InChIInChI=1S/C38H50N4O/c1-11-22-23(12-2)31-20-33-25(14-4)27(16-6)36(41-33)38(43-10)37-29(18-8)28(17-7)35(42-37)21(9)34-26(15-5)24(13-3)32(40-34)19-30(22)39-31/h19-20,39,41H,11-18H2,1-10H3/b30-19-,31-20-,32-19-,33-20-,34-21-,35-21-,38-36+,38-37+
InChIKeyIKQWFWZTXKDKNS-HHMKDGJGSA-N
XLogP10.34
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.85
LogP ≤ 510.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-10-methoxy-15-methyl-21,22-dihydroporphyrin?
The IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-10-methoxy-15-methyl-21,22-dihydroporphyrin (CID 59867175) is 2,3,7,8,12,13,17,18-octaethyl-10-methoxy-15-methyl-21,22-dihydroporphyrin.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octaethyl-10-methoxy-15-methyl-21,22-dihydroporphyrin?
The canonical SMILES for 2,3,7,8,12,13,17,18-octaethyl-10-methoxy-15-methyl-21,22-dihydroporphyrin is CCC1=C(CC)c2nc1cc1[nH]c(cc3[nH]c(c(CC)c3CC)c(OC)c3nc(c2C)C(CC)=C3CC)c(CC)c1CC.
What is the InChIKey of 2,3,7,8,12,13,17,18-octaethyl-10-methoxy-15-methyl-21,22-dihydroporphyrin?
The InChIKey is IKQWFWZTXKDKNS-HHMKDGJGSA-N. The full InChI is InChI=1S/C38H50N4O/c1-11-22-23(12-2)31-20-33-25(14-4)27(16-6)36(41-33)38(43-10)37-29(18-8)28(17-7)35(42-37)21(9)34-26(15-5)24(13-3)32(40-34)19-30(22)39-31/h19-20,39,41H,11-18H2,1-10H3/b30-19-,31-20-,32-19-,33-20-,34-21-,35-21-,38-36+,38-37+.
What are the key properties of 2,3,7,8,12,13,17,18-octaethyl-10-methoxy-15-methyl-21,22-dihydroporphyrin?
2,3,7,8,12,13,17,18-octaethyl-10-methoxy-15-methyl-21,22-dihydroporphyrin has a molecular weight of 578.85 g/mol, XLogP of 10.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octaethyl-10-methoxy-15-methyl-21,22-dihydroporphyrin is sourced from PubChem (CID 59867175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).