5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin;zinc

C38H44N6Zn — CID 70008349

IUPAC5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin;zinc
SMILESCCCCCCC/C1=C2\C=CC(=N2)/C(c2nccn2C)=C2C=CC(=N/2)\C(CCCCCCC)=C2\C=CC(=N2)/C=C2/C=CC1=N2.[Zn]
InChIInChI=1S/C38H44N6.Zn/c1-4-6-8-10-12-14-29-31-18-16-27(40-31)26-28-17-19-32(41-28)30(15-13-11-9-7-5-2)34-21-23-36(43-34)37(35-22-20-33(29)42-35)38-39-24-25-44(38)3;/h16-26H,4-15H2,1-3H3;/b27-26-,28-26-,31-29-,32-30-,33-29-,34-30-,37-35+,37-36+;
InChIKeyZSGSBXGGHJWTMX-NNTOVQIKSA-N
MW650.20 g/mol
LogP9.30
Rot. Bonds13

About 5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin;zinc

5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin;zinc (PubChem CID 70008349) has the molecular formula C38H44N6Zn and a molecular weight of 650.20 g/mol. Its IUPAC name is 5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin;zinc.

Molecular Properties

Compound Name5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin;zinc
PubChem CID70008349
Molecular FormulaC38H44N6Zn
Molecular Weight650.20 g/mol
Exact Mass648.29
IUPAC Name5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin;zinc
SMILESCCCCCCC/C1=C2\C=CC(=N2)/C(c2nccn2C)=C2C=CC(=N/2)\C(CCCCCCC)=C2\C=CC(=N2)/C=C2/C=CC1=N2.[Zn]
InChIInChI=1S/C38H44N6.Zn/c1-4-6-8-10-12-14-29-31-18-16-27(40-31)26-28-17-19-32(41-28)30(15-13-11-9-7-5-2)34-21-23-36(43-34)37(35-22-20-33(29)42-35)38-39-24-25-44(38)3;/h16-26H,4-15H2,1-3H3;/b27-26-,28-26-,31-29-,32-30-,33-29-,34-30-,37-35+,37-36+;
InChIKeyZSGSBXGGHJWTMX-NNTOVQIKSA-N
XLogP9.30
TPSA67.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.20
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin;zinc?
The IUPAC name of 5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin;zinc (CID 70008349) is 5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin;zinc.
What is the SMILES notation for 5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin;zinc?
The canonical SMILES for 5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin;zinc is CCCCCCC/C1=C2\C=CC(=N2)/C(c2nccn2C)=C2C=CC(=N/2)\C(CCCCCCC)=C2\C=CC(=N2)/C=C2/C=CC1=N2.[Zn].
What is the InChIKey of 5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin;zinc?
The InChIKey is ZSGSBXGGHJWTMX-NNTOVQIKSA-N. The full InChI is InChI=1S/C38H44N6.Zn/c1-4-6-8-10-12-14-29-31-18-16-27(40-31)26-28-17-19-32(41-28)30(15-13-11-9-7-5-2)34-21-23-36(43-34)37(35-22-20-33(29)42-35)38-39-24-25-44(38)3;/h16-26H,4-15H2,1-3H3;/b27-26-,28-26-,31-29-,32-30-,33-29-,34-30-,37-35+,37-36+;.
What are the key properties of 5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin;zinc?
5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin;zinc has a molecular weight of 650.20 g/mol, XLogP of 9.30, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin;zinc is sourced from PubChem (CID 70008349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).