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

C38H44N6 — CID 70008350

IUPAC5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin
SMILESCCCCCCC/C1=C2\C=CC(=N2)/C=C2/C=CC(=N2)/C(CCCCCCC)=C2/C=CC(=N2)/C(c2nccn2C)=C2/C=CC1=N2
InChIInChI=1S/C38H44N6/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+
InChIKeyTVNHWVBAFUHYNC-UQWKSLJISA-N
MW584.81 g/mol
LogP9.30
Rot. Bonds13

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

5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin (PubChem CID 70008350) has the molecular formula C38H44N6 and a molecular weight of 584.81 g/mol. Its IUPAC name is 5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin.

Molecular Properties

Compound Name5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin
PubChem CID70008350
Molecular FormulaC38H44N6
Molecular Weight584.81 g/mol
Exact Mass584.36
IUPAC Name5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin
SMILESCCCCCCC/C1=C2\C=CC(=N2)/C=C2/C=CC(=N2)/C(CCCCCCC)=C2/C=CC(=N2)/C(c2nccn2C)=C2/C=CC1=N2
InChIInChI=1S/C38H44N6/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+
InChIKeyTVNHWVBAFUHYNC-UQWKSLJISA-N
XLogP9.30
TPSA67.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.81
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin?
The IUPAC name of 5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin (CID 70008350) is 5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin.
What is the SMILES notation for 5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin?
The canonical SMILES for 5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin is CCCCCCC/C1=C2\C=CC(=N2)/C=C2/C=CC(=N2)/C(CCCCCCC)=C2/C=CC(=N2)/C(c2nccn2C)=C2/C=CC1=N2.
What is the InChIKey of 5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin?
The InChIKey is TVNHWVBAFUHYNC-UQWKSLJISA-N. The full InChI is InChI=1S/C38H44N6/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?
5,15-diheptyl-10-(1-methylimidazol-2-yl)porphyrin has a molecular weight of 584.81 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 is sourced from PubChem (CID 70008350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).