2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide;piperidin-1-ide;2H-pyridin-1-ide;zinc

C46H60N6Zn-4 — CID 50921804

IUPAC2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide;piperidin-1-ide;2H-pyridin-1-ide;zinc
SMILESC1=CC[N-]C=C1.C1CC[N-]CC1.CCC1=C(CC)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC.[Zn]
InChIInChI=1S/C36H44N4.C5H10N.C5H6N.Zn/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;2*1-2-4-6-5-3-1;/h17-20H,9-16H2,1-8H3;1-5H2;1-4H,5H2;/q-2;2*-1;/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;
InChIKeyADDDCESUYWOOIU-SBYLDBAISA-N
MW762.42 g/mol
LogP12.27
Rot. Bonds8

About 2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide;piperidin-1-ide;2H-pyridin-1-ide;zinc

2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide;piperidin-1-ide;2H-pyridin-1-ide;zinc (PubChem CID 50921804) has the molecular formula C46H60N6Zn-4 and a molecular weight of 762.42 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide;piperidin-1-ide;2H-pyridin-1-ide;zinc.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide;piperidin-1-ide;2H-pyridin-1-ide;zinc
PubChem CID50921804
Molecular FormulaC46H60N6Zn-4
Molecular Weight762.42 g/mol
Exact Mass760.42
IUPAC Name2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide;piperidin-1-ide;2H-pyridin-1-ide;zinc
SMILESC1=CC[N-]C=C1.C1CC[N-]CC1.CCC1=C(CC)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC.[Zn]
InChIInChI=1S/C36H44N4.C5H10N.C5H6N.Zn/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;2*1-2-4-6-5-3-1;/h17-20H,9-16H2,1-8H3;1-5H2;1-4H,5H2;/q-2;2*-1;/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;
InChIKeyADDDCESUYWOOIU-SBYLDBAISA-N
XLogP12.27
TPSA82.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.42
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide;piperidin-1-ide;2H-pyridin-1-ide;zinc?
The IUPAC name of 2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide;piperidin-1-ide;2H-pyridin-1-ide;zinc (CID 50921804) is 2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide;piperidin-1-ide;2H-pyridin-1-ide;zinc.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide;piperidin-1-ide;2H-pyridin-1-ide;zinc?
The canonical SMILES for 2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide;piperidin-1-ide;2H-pyridin-1-ide;zinc is C1=CC[N-]C=C1.C1CC[N-]CC1.CCC1=C(CC)c2cc3[n-]c(cc4[n-]c(cc5nc(cc1n2)C(CC)=C5CC)c(CC)c4CC)c(CC)c3CC.[Zn].
What is the InChIKey of 2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide;piperidin-1-ide;2H-pyridin-1-ide;zinc?
The InChIKey is ADDDCESUYWOOIU-SBYLDBAISA-N. The full InChI is InChI=1S/C36H44N4.C5H10N.C5H6N.Zn/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;2*1-2-4-6-5-3-1;/h17-20H,9-16H2,1-8H3;1-5H2;1-4H,5H2;/q-2;2*-1;/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;.
What are the key properties of 2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide;piperidin-1-ide;2H-pyridin-1-ide;zinc?
2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide;piperidin-1-ide;2H-pyridin-1-ide;zinc has a molecular weight of 762.42 g/mol, XLogP of 12.27, 8 rotatable bonds, 0 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-octaethylporphyrin-21,22-diide;piperidin-1-ide;2H-pyridin-1-ide;zinc is sourced from PubChem (CID 50921804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).