2,3,7,8,10,12,13,17-octaethyl-5,15-dipentylporphyrin

C46H64N4 — CID 70037226

IUPAC2,3,7,8,10,12,13,17-octaethyl-5,15-dipentylporphyrin
SMILESCCCCC/C1=C2/N=C(/C=C3/C=C(CC)C(=N3)/C(CCCCC)=C3\N=C(C(CC)=C3CC)/C(CC)=C3\N=C1C(CC)=C3CC)C(CC)=C2CC
InChIInChI=1S/C46H64N4/c1-11-21-23-25-38-41-29(13-3)27-30(47-41)28-40-31(14-4)32(15-5)44(48-40)39(26-24-22-12-2)46-36(19-9)34(17-7)43(50-46)37(20-10)42-33(16-6)35(18-8)45(38)49-42/h27-28H,11-26H2,1-10H3/b30-28-,40-28-,41-38-,42-37-,43-37-,44-39-,45-38-,46-39-
InChIKeyWZHWDPJEACYRLQ-OEBAKMADSA-N
MW673.05 g/mol
LogP13.72
Rot. Bonds16

About 2,3,7,8,10,12,13,17-octaethyl-5,15-dipentylporphyrin

2,3,7,8,10,12,13,17-octaethyl-5,15-dipentylporphyrin (PubChem CID 70037226) has the molecular formula C46H64N4 and a molecular weight of 673.05 g/mol. Its IUPAC name is 2,3,7,8,10,12,13,17-octaethyl-5,15-dipentylporphyrin.

Molecular Properties

Compound Name2,3,7,8,10,12,13,17-octaethyl-5,15-dipentylporphyrin
PubChem CID70037226
Molecular FormulaC46H64N4
Molecular Weight673.05 g/mol
Exact Mass672.51
IUPAC Name2,3,7,8,10,12,13,17-octaethyl-5,15-dipentylporphyrin
SMILESCCCCC/C1=C2/N=C(/C=C3/C=C(CC)C(=N3)/C(CCCCC)=C3\N=C(C(CC)=C3CC)/C(CC)=C3\N=C1C(CC)=C3CC)C(CC)=C2CC
InChIInChI=1S/C46H64N4/c1-11-21-23-25-38-41-29(13-3)27-30(47-41)28-40-31(14-4)32(15-5)44(48-40)39(26-24-22-12-2)46-36(19-9)34(17-7)43(50-46)37(20-10)42-33(16-6)35(18-8)45(38)49-42/h27-28H,11-26H2,1-10H3/b30-28-,40-28-,41-38-,42-37-,43-37-,44-39-,45-38-,46-39-
InChIKeyWZHWDPJEACYRLQ-OEBAKMADSA-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 2,3,7,8,10,12,13,17-octaethyl-5,15-dipentylporphyrin?
The IUPAC name of 2,3,7,8,10,12,13,17-octaethyl-5,15-dipentylporphyrin (CID 70037226) is 2,3,7,8,10,12,13,17-octaethyl-5,15-dipentylporphyrin.
What is the SMILES notation for 2,3,7,8,10,12,13,17-octaethyl-5,15-dipentylporphyrin?
The canonical SMILES for 2,3,7,8,10,12,13,17-octaethyl-5,15-dipentylporphyrin is CCCCC/C1=C2/N=C(/C=C3/C=C(CC)C(=N3)/C(CCCCC)=C3\N=C(C(CC)=C3CC)/C(CC)=C3\N=C1C(CC)=C3CC)C(CC)=C2CC.
What is the InChIKey of 2,3,7,8,10,12,13,17-octaethyl-5,15-dipentylporphyrin?
The InChIKey is WZHWDPJEACYRLQ-OEBAKMADSA-N. The full InChI is InChI=1S/C46H64N4/c1-11-21-23-25-38-41-29(13-3)27-30(47-41)28-40-31(14-4)32(15-5)44(48-40)39(26-24-22-12-2)46-36(19-9)34(17-7)43(50-46)37(20-10)42-33(16-6)35(18-8)45(38)49-42/h27-28H,11-26H2,1-10H3/b30-28-,40-28-,41-38-,42-37-,43-37-,44-39-,45-38-,46-39-.
What are the key properties of 2,3,7,8,10,12,13,17-octaethyl-5,15-dipentylporphyrin?
2,3,7,8,10,12,13,17-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 2,3,7,8,10,12,13,17-octaethyl-5,15-dipentylporphyrin is sourced from PubChem (CID 70037226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).