2,3,7,8,12,13,17,18-octaethyl-5,15-dipentylporphyrin

C46H64N4 — CID 67652343

IUPAC2,3,7,8,12,13,17,18-octaethyl-5,15-dipentylporphyrin
SMILESCCCCC/C1=C2/N=C(/C=C3\N=C(C(CC)=C3CC)/C(CCCCC)=C3\N=C(/C=C4\N=C1C(CC)=C4CC)C(CC)=C3CC)C(CC)=C2CC
InChIInChI=1S/C46H64N4/c1-11-21-23-25-37-43-33(17-7)29(13-3)39(47-43)27-41-31(15-5)35(19-9)45(49-41)38(26-24-22-12-2)46-36(20-10)32(16-6)42(50-46)28-40-30(14-4)34(18-8)44(37)48-40/h27-28H,11-26H2,1-10H3/b39-27-,40-28-,41-27-,42-28-,43-37-,44-37-,45-38-,46-38-
InChIKeyUGWKFPFJVXRZLK-ZVOGILCNSA-N
MW673.05 g/mol
LogP13.72
Rot. Bonds16

About 2,3,7,8,12,13,17,18-octaethyl-5,15-dipentylporphyrin

2,3,7,8,12,13,17,18-octaethyl-5,15-dipentylporphyrin (PubChem CID 67652343) has the molecular formula C46H64N4 and a molecular weight of 673.05 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octaethyl-5,15-dipentylporphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octaethyl-5,15-dipentylporphyrin
PubChem CID67652343
Molecular FormulaC46H64N4
Molecular Weight673.05 g/mol
Exact Mass672.51
IUPAC Name2,3,7,8,12,13,17,18-octaethyl-5,15-dipentylporphyrin
SMILESCCCCC/C1=C2/N=C(/C=C3\N=C(C(CC)=C3CC)/C(CCCCC)=C3\N=C(/C=C4\N=C1C(CC)=C4CC)C(CC)=C3CC)C(CC)=C2CC
InChIInChI=1S/C46H64N4/c1-11-21-23-25-37-43-33(17-7)29(13-3)39(47-43)27-41-31(15-5)35(19-9)45(49-41)38(26-24-22-12-2)46-36(20-10)32(16-6)42(50-46)28-40-30(14-4)34(18-8)44(37)48-40/h27-28H,11-26H2,1-10H3/b39-27-,40-28-,41-27-,42-28-,43-37-,44-37-,45-38-,46-38-
InChIKeyUGWKFPFJVXRZLK-ZVOGILCNSA-N
XLogP13.72
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.05
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-octaethyl-5,15-dipentylporphyrin?
The IUPAC name of 2,3,7,8,12,13,17,18-octaethyl-5,15-dipentylporphyrin (CID 67652343) is 2,3,7,8,12,13,17,18-octaethyl-5,15-dipentylporphyrin.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octaethyl-5,15-dipentylporphyrin?
The canonical SMILES for 2,3,7,8,12,13,17,18-octaethyl-5,15-dipentylporphyrin is CCCCC/C1=C2/N=C(/C=C3\N=C(C(CC)=C3CC)/C(CCCCC)=C3\N=C(/C=C4\N=C1C(CC)=C4CC)C(CC)=C3CC)C(CC)=C2CC.
What is the InChIKey of 2,3,7,8,12,13,17,18-octaethyl-5,15-dipentylporphyrin?
The InChIKey is UGWKFPFJVXRZLK-ZVOGILCNSA-N. The full InChI is InChI=1S/C46H64N4/c1-11-21-23-25-37-43-33(17-7)29(13-3)39(47-43)27-41-31(15-5)35(19-9)45(49-41)38(26-24-22-12-2)46-36(20-10)32(16-6)42(50-46)28-40-30(14-4)34(18-8)44(37)48-40/h27-28H,11-26H2,1-10H3/b39-27-,40-28-,41-27-,42-28-,43-37-,44-37-,45-38-,46-38-.
What are the key properties of 2,3,7,8,12,13,17,18-octaethyl-5,15-dipentylporphyrin?
2,3,7,8,12,13,17,18-octaethyl-5,15-dipentylporphyrin has a molecular weight of 673.05 g/mol, XLogP of 13.72, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octaethyl-5,15-dipentylporphyrin is sourced from PubChem (CID 67652343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).