zinc 2,8,12,18-tetraethyl-5,15-bis(3-ethynylphenyl)-3,7,13,17-tetramethylporphyrin-22,24-diide

C48H44N4Zn — CID 10462737

About zinc 2,8,12,18-tetraethyl-5,15-bis(3-ethynylphenyl)-3,7,13,17-tetramethylporphyrin-22,24-diide

zinc 2,8,12,18-tetraethyl-5,15-bis(3-ethynylphenyl)-3,7,13,17-tetramethylporphyrin-22,24-diide (PubChem CID 10462737) has the molecular formula C48H44N4Zn and a molecular weight of 742.30 g/mol. Its IUPAC name is zinc 2,8,12,18-tetraethyl-5,15-bis(3-ethynylphenyl)-3,7,13,17-tetramethylporphyrin-22,24-diide.

Molecular Properties

• Compound Name: zinc 2,8,12,18-tetraethyl-5,15-bis(3-ethynylphenyl)-3,7,13,17-tetramethylporphyrin-22,24-diide
• PubChem CID: 10462737
• Molecular Formula: C48H44N4Zn
• Molecular Weight: 742.30 g/mol
• Exact Mass: 740.29
• IUPAC Name: zinc 2,8,12,18-tetraethyl-5,15-bis(3-ethynylphenyl)-3,7,13,17-tetramethylporphyrin-22,24-diide
• SMILES: C#Cc1cccc(-c2c3nc(cc4[n-]c(c(C)c4CC)c(-c4cccc(C#C)c4)c4nc(cc5[n-]c2c(C)c5CC)C(CC)=C4C)C(CC)=C3C)c1.[Zn+2]
• InChI: InChI=1S/C48H44N4.Zn/c1-11-31-19-17-21-33(23-31)43-45-27(7)35(13-3)39(49-45)25-41-37(15-5)29(9)47(51-41)44(34-22-18-20-32(12-2)24-34)48-30(10)38(16-6)42(52-48)26-40-36(14-4)28(8)46(43)50-40;/h1-2,17-26H,13-16H2,3-10H3;/q-2;+2/b39-25-,40-26-,41-25-,42-26-,45-43-,46-43-,47-44-,48-44-
• InChIKey: SDBPZJVQRNFIGX-NNCYMSOASA-N
• XLogP: 11.29
• TPSA: 53.98 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.30
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 2,8,12,18-tetraethyl-5,15-bis(3-ethynylphenyl)-3,7,13,17-tetramethylporphyrin-22,24-diide?

The IUPAC name of zinc 2,8,12,18-tetraethyl-5,15-bis(3-ethynylphenyl)-3,7,13,17-tetramethylporphyrin-22,24-diide (CID 10462737) is zinc 2,8,12,18-tetraethyl-5,15-bis(3-ethynylphenyl)-3,7,13,17-tetramethylporphyrin-22,24-diide.

What is the SMILES notation for zinc 2,8,12,18-tetraethyl-5,15-bis(3-ethynylphenyl)-3,7,13,17-tetramethylporphyrin-22,24-diide?

The canonical SMILES for zinc 2,8,12,18-tetraethyl-5,15-bis(3-ethynylphenyl)-3,7,13,17-tetramethylporphyrin-22,24-diide is C#Cc1cccc(-c2c3nc(cc4[n-]c(c(C)c4CC)c(-c4cccc(C#C)c4)c4nc(cc5[n-]c2c(C)c5CC)C(CC)=C4C)C(CC)=C3C)c1.[Zn+2].

What is the InChIKey of zinc 2,8,12,18-tetraethyl-5,15-bis(3-ethynylphenyl)-3,7,13,17-tetramethylporphyrin-22,24-diide?

The InChIKey is SDBPZJVQRNFIGX-NNCYMSOASA-N. The full InChI is InChI=1S/C48H44N4.Zn/c1-11-31-19-17-21-33(23-31)43-45-27(7)35(13-3)39(49-45)25-41-37(15-5)29(9)47(51-41)44(34-22-18-20-32(12-2)24-34)48-30(10)38(16-6)42(52-48)26-40-36(14-4)28(8)46(43)50-40;/h1-2,17-26H,13-16H2,3-10H3;/q-2;+2/b39-25-,40-26-,41-25-,42-26-,45-43-,46-43-,47-44-,48-44-;.

What are the key properties of zinc 2,8,12,18-tetraethyl-5,15-bis(3-ethynylphenyl)-3,7,13,17-tetramethylporphyrin-22,24-diide?

zinc 2,8,12,18-tetraethyl-5,15-bis(3-ethynylphenyl)-3,7,13,17-tetramethylporphyrin-22,24-diide has a molecular weight of 742.30 g/mol, XLogP of 11.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 2,8,12,18-tetraethyl-5,15-bis(3-ethynylphenyl)-3,7,13,17-tetramethylporphyrin-22,24-diide is sourced from PubChem (CID 10462737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).