5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin

C40H44N6 — CID 87940193

IUPAC5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin
SMILESC#C/C1=C2\C=CC(=N2)/C(CCCCCCC)=C2/C=CC(=N2)/C(c2nccn2C)=C2/C=CC(=N2)/C(CCCCCCC)=C2/C=CC1=N2
InChIInChI=1S/C40H44N6/c1-5-8-10-12-14-16-29-33-20-18-31(42-33)28(7-3)32-19-21-34(43-32)30(17-15-13-11-9-6-2)36-23-25-38(45-36)39(37-24-22-35(29)44-37)40-41-26-27-46(40)4/h3,18-27H,5-6,8-17H2,1-2,4H3/b31-28-,32-28-,33-29-,34-30-,35-29-,36-30-,39-37+,39-38+
InChIKeyGQLCGTKYPLNAGL-FCDHBEMGSA-N
MW608.83 g/mol
LogP9.30
Rot. Bonds13

About 5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin

5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin (PubChem CID 87940193) has the molecular formula C40H44N6 and a molecular weight of 608.83 g/mol. Its IUPAC name is 5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin.

Molecular Properties

Compound Name5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin
PubChem CID87940193
Molecular FormulaC40H44N6
Molecular Weight608.83 g/mol
Exact Mass608.36
IUPAC Name5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin
SMILESC#C/C1=C2\C=CC(=N2)/C(CCCCCCC)=C2/C=CC(=N2)/C(c2nccn2C)=C2/C=CC(=N2)/C(CCCCCCC)=C2/C=CC1=N2
InChIInChI=1S/C40H44N6/c1-5-8-10-12-14-16-29-33-20-18-31(42-33)28(7-3)32-19-21-34(43-32)30(17-15-13-11-9-6-2)36-23-25-38(45-36)39(37-24-22-35(29)44-37)40-41-26-27-46(40)4/h3,18-27H,5-6,8-17H2,1-2,4H3/b31-28-,32-28-,33-29-,34-30-,35-29-,36-30-,39-37+,39-38+
InChIKeyGQLCGTKYPLNAGL-FCDHBEMGSA-N
XLogP9.30
TPSA67.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.83
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin?
The IUPAC name of 5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin (CID 87940193) is 5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin.
What is the SMILES notation for 5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin?
The canonical SMILES for 5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin is C#C/C1=C2\C=CC(=N2)/C(CCCCCCC)=C2/C=CC(=N2)/C(c2nccn2C)=C2/C=CC(=N2)/C(CCCCCCC)=C2/C=CC1=N2.
What is the InChIKey of 5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin?
The InChIKey is GQLCGTKYPLNAGL-FCDHBEMGSA-N. The full InChI is InChI=1S/C40H44N6/c1-5-8-10-12-14-16-29-33-20-18-31(42-33)28(7-3)32-19-21-34(43-32)30(17-15-13-11-9-6-2)36-23-25-38(45-36)39(37-24-22-35(29)44-37)40-41-26-27-46(40)4/h3,18-27H,5-6,8-17H2,1-2,4H3/b31-28-,32-28-,33-29-,34-30-,35-29-,36-30-,39-37+,39-38+.
What are the key properties of 5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin?
5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin has a molecular weight of 608.83 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-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin is sourced from PubChem (CID 87940193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).