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

C40H44N6Zn — CID 87940192

IUPAC5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin;zinc
SMILESC#C/C1=C2\C=CC(=N2)/C(CCCCCCC)=C2/C=CC(=N2)/C(c2nccn2C)=C2C=CC(=N/2)\C(CCCCCCC)=C2\C=CC1=N2.[Zn]
InChIInChI=1S/C40H44N6.Zn/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+;
InChIKeySJEOEGYXASULOC-NYGGYUHHSA-N
MW674.22 g/mol
LogP9.30
Rot. Bonds13

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

5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin;zinc (PubChem CID 87940192) has the molecular formula C40H44N6Zn and a molecular weight of 674.22 g/mol. Its IUPAC name is 5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin;zinc.

Molecular Properties

Compound Name5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin;zinc
PubChem CID87940192
Molecular FormulaC40H44N6Zn
Molecular Weight674.22 g/mol
Exact Mass672.29
IUPAC Name5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin;zinc
SMILESC#C/C1=C2\C=CC(=N2)/C(CCCCCCC)=C2/C=CC(=N2)/C(c2nccn2C)=C2C=CC(=N/2)\C(CCCCCCC)=C2\C=CC1=N2.[Zn]
InChIInChI=1S/C40H44N6.Zn/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+;
InChIKeySJEOEGYXASULOC-NYGGYUHHSA-N
XLogP9.30
TPSA67.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.22
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 67022223
CID 67022223
5,15-Diheptyl-10-(1-methylimidazol-2-yl)porphyrin;ZINC
CID 70008349
5,15-Diheptyl-10-(1-methylimidazol-2-yl)porphyrin
CID 70008350
5,15-Bis(1,3-dimethylimidazol-1-ium-2-yl)porphyrin
CID 87239713
1-[10,20-Diheptyl-15-(1-methylimidazol-2-yl)porphyrin-5-yl]prop-2-ynyl-trimethylsilane;ZINC
CID 87940370
1-[10,20-Diheptyl-15-(1-methylimidazol-2-yl)porphyrin-5-yl]prop-2-ynyl-trimethylsilane
CID 87940371
methyl-[[4-[(2-methylimidazol-1-yl)methyl]cyclopenta-1,3-dien-1-yl]methylidene]-[(4E,6Z)-7-methylnona-1,4,6-trien-4-yl]azanium
CID 169987218
2-(1-Methylimidazol-2-yl)porphyrin
CID 174369722
5-Ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin
CID 87940193
2,12-Bis(1-methylimidazol-2-yl)-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene
CID 140592586
(5Z,9E,14Z,19Z)-5,15-diethyl-20-ethynyl-10-(1-methylimidazol-2-yl)-1,22-dihydroporphyrin
CID 177403667

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin;zinc?
The IUPAC name of 5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin;zinc (CID 87940192) is 5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin;zinc.
What is the SMILES notation for 5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin;zinc?
The canonical SMILES for 5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin;zinc is C#C/C1=C2\C=CC(=N2)/C(CCCCCCC)=C2/C=CC(=N2)/C(c2nccn2C)=C2C=CC(=N/2)\C(CCCCCCC)=C2\C=CC1=N2.[Zn].
What is the InChIKey of 5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin;zinc?
The InChIKey is SJEOEGYXASULOC-NYGGYUHHSA-N. The full InChI is InChI=1S/C40H44N6.Zn/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;zinc?
5-ethynyl-10,20-diheptyl-15-(1-methylimidazol-2-yl)porphyrin;zinc has a molecular weight of 674.22 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;zinc is sourced from PubChem (CID 87940192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).