2,7,12,18-tetraethyl-3,8,13,17-tetramethylporphyrin

C32H36N4 — CID 5463301

IUPAC2,7,12,18-tetraethyl-3,8,13,17-tetramethylporphyrin
SMILESCCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(C)=C5CC)C(C)=C4CC)C(CC)=C3C
InChIInChI=1S/C32H36N4/c1-9-21-17(5)25-13-26-18(6)23(11-3)31(34-26)16-32-24(12-4)20(8)28(36-32)15-30-22(10-2)19(7)27(35-30)14-29(21)33-25/h13-16H,9-12H2,1-8H3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
InChIKeyPDFGSRYDLFEVNK-UJJXFSCMSA-N
MW476.67 g/mol
LogP8.26
Rot. Bonds4

About 2,7,12,18-tetraethyl-3,8,13,17-tetramethylporphyrin

2,7,12,18-tetraethyl-3,8,13,17-tetramethylporphyrin (PubChem CID 5463301) has the molecular formula C32H36N4 and a molecular weight of 476.67 g/mol. Its IUPAC name is 2,7,12,18-tetraethyl-3,8,13,17-tetramethylporphyrin.

Molecular Properties

Compound Name2,7,12,18-tetraethyl-3,8,13,17-tetramethylporphyrin
PubChem CID5463301
Molecular FormulaC32H36N4
Molecular Weight476.67 g/mol
Exact Mass476.29
IUPAC Name2,7,12,18-tetraethyl-3,8,13,17-tetramethylporphyrin
SMILESCCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(C)=C5CC)C(C)=C4CC)C(CC)=C3C
InChIInChI=1S/C32H36N4/c1-9-21-17(5)25-13-26-18(6)23(11-3)31(34-26)16-32-24(12-4)20(8)28(36-32)15-30-22(10-2)19(7)27(35-30)14-29(21)33-25/h13-16H,9-12H2,1-8H3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
InChIKeyPDFGSRYDLFEVNK-UJJXFSCMSA-N
XLogP8.26
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,7,12,18-tetraethyl-3,8,13,17-tetramethylporphyrin?
The IUPAC name of 2,7,12,18-tetraethyl-3,8,13,17-tetramethylporphyrin (CID 5463301) is 2,7,12,18-tetraethyl-3,8,13,17-tetramethylporphyrin.
What is the SMILES notation for 2,7,12,18-tetraethyl-3,8,13,17-tetramethylporphyrin?
The canonical SMILES for 2,7,12,18-tetraethyl-3,8,13,17-tetramethylporphyrin is CCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(C)=C5CC)C(C)=C4CC)C(CC)=C3C.
What is the InChIKey of 2,7,12,18-tetraethyl-3,8,13,17-tetramethylporphyrin?
The InChIKey is PDFGSRYDLFEVNK-UJJXFSCMSA-N. The full InChI is InChI=1S/C32H36N4/c1-9-21-17(5)25-13-26-18(6)23(11-3)31(34-26)16-32-24(12-4)20(8)28(36-32)15-30-22(10-2)19(7)27(35-30)14-29(21)33-25/h13-16H,9-12H2,1-8H3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-.
What are the key properties of 2,7,12,18-tetraethyl-3,8,13,17-tetramethylporphyrin?
2,7,12,18-tetraethyl-3,8,13,17-tetramethylporphyrin has a molecular weight of 476.67 g/mol, XLogP of 8.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,18-tetraethyl-3,8,13,17-tetramethylporphyrin is sourced from PubChem (CID 5463301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).