zinc 2,7-diethyl-3,8,12,18-tetramethyl-13,17-bis(3-methylbut-3-enyl)porphyrin-22,24-diide

C38H44N4Zn — CID 11039412

About zinc 2,7-diethyl-3,8,12,18-tetramethyl-13,17-bis(3-methylbut-3-enyl)porphyrin-22,24-diide

zinc 2,7-diethyl-3,8,12,18-tetramethyl-13,17-bis(3-methylbut-3-enyl)porphyrin-22,24-diide (PubChem CID 11039412) has the molecular formula C38H44N4Zn and a molecular weight of 622.19 g/mol. Its IUPAC name is zinc 2,7-diethyl-3,8,12,18-tetramethyl-13,17-bis(3-methylbut-3-enyl)porphyrin-22,24-diide.

Molecular Properties

• Compound Name: zinc 2,7-diethyl-3,8,12,18-tetramethyl-13,17-bis(3-methylbut-3-enyl)porphyrin-22,24-diide
• PubChem CID: 11039412
• Molecular Formula: C38H44N4Zn
• Molecular Weight: 622.19 g/mol
• Exact Mass: 620.29
• IUPAC Name: zinc 2,7-diethyl-3,8,12,18-tetramethyl-13,17-bis(3-methylbut-3-enyl)porphyrin-22,24-diide
• SMILES: C=C(C)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=C)C)c5C)C(CC)=C4C)c(CC)c3C.[Zn+2]
• InChI: InChI=1S/C38H44N4.Zn/c1-11-27-23(7)31-17-32-25(9)29(15-13-21(3)4)37(41-32)20-38-30(16-14-22(5)6)26(10)34(42-38)19-36-28(12-2)24(8)33(40-36)18-35(27)39-31;/h17-20H,3,5,11-16H2,1-2,4,6-10H3;/q-2;+2/b31-17-,32-17-,33-18-,34-19-,35-18-,36-19-,37-20-,38-20-
• InChIKey: HYFDYXLNVYFNAI-ADRFTTKGSA-N
• XLogP: 9.89
• TPSA: 53.98 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.19
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 2,7-diethyl-3,8,12,18-tetramethyl-13,17-bis(3-methylbut-3-enyl)porphyrin-22,24-diide?

The IUPAC name of zinc 2,7-diethyl-3,8,12,18-tetramethyl-13,17-bis(3-methylbut-3-enyl)porphyrin-22,24-diide (CID 11039412) is zinc 2,7-diethyl-3,8,12,18-tetramethyl-13,17-bis(3-methylbut-3-enyl)porphyrin-22,24-diide.

What is the SMILES notation for zinc 2,7-diethyl-3,8,12,18-tetramethyl-13,17-bis(3-methylbut-3-enyl)porphyrin-22,24-diide?

The canonical SMILES for zinc 2,7-diethyl-3,8,12,18-tetramethyl-13,17-bis(3-methylbut-3-enyl)porphyrin-22,24-diide is C=C(C)CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=C)C)c5C)C(CC)=C4C)c(CC)c3C.[Zn+2].

What is the InChIKey of zinc 2,7-diethyl-3,8,12,18-tetramethyl-13,17-bis(3-methylbut-3-enyl)porphyrin-22,24-diide?

The InChIKey is HYFDYXLNVYFNAI-ADRFTTKGSA-N. The full InChI is InChI=1S/C38H44N4.Zn/c1-11-27-23(7)31-17-32-25(9)29(15-13-21(3)4)37(41-32)20-38-30(16-14-22(5)6)26(10)34(42-38)19-36-28(12-2)24(8)33(40-36)18-35(27)39-31;/h17-20H,3,5,11-16H2,1-2,4,6-10H3;/q-2;+2/b31-17-,32-17-,33-18-,34-19-,35-18-,36-19-,37-20-,38-20-;.

What are the key properties of zinc 2,7-diethyl-3,8,12,18-tetramethyl-13,17-bis(3-methylbut-3-enyl)porphyrin-22,24-diide?

zinc 2,7-diethyl-3,8,12,18-tetramethyl-13,17-bis(3-methylbut-3-enyl)porphyrin-22,24-diide has a molecular weight of 622.19 g/mol, XLogP of 9.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 2,7-diethyl-3,8,12,18-tetramethyl-13,17-bis(3-methylbut-3-enyl)porphyrin-22,24-diide is sourced from PubChem (CID 11039412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).