2,3,7,8,12,13-hexaethyl-17,18-diethynylporphyrin-22,24-diide;platinum(2+)

C36H36N4Pt — CID 58084661

IUPAC2,3,7,8,12,13-hexaethyl-17,18-diethynylporphyrin-22,24-diide;platinum(2+)
SMILESC#Cc1c(C#C)c2cc3nc(cc4[n-]c(cc5nc(cc1[n-]2)C(CC)=C5CC)c(CC)c4CC)C(CC)=C3CC.[Pt+2]
InChIInChI=1S/C36H36N4.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h1-2,17-20H,11-16H2,3-8H3;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;
InChIKeyAZBJYOZQUDEKNA-XTPDIVBZSA-N
MW719.79 g/mol
LogP8.12
Rot. Bonds6

About 2,3,7,8,12,13-hexaethyl-17,18-diethynylporphyrin-22,24-diide;platinum(2+)

2,3,7,8,12,13-hexaethyl-17,18-diethynylporphyrin-22,24-diide;platinum(2+) (PubChem CID 58084661) has the molecular formula C36H36N4Pt and a molecular weight of 719.79 g/mol. Its IUPAC name is 2,3,7,8,12,13-hexaethyl-17,18-diethynylporphyrin-22,24-diide;platinum(2+).

Molecular Properties

Compound Name2,3,7,8,12,13-hexaethyl-17,18-diethynylporphyrin-22,24-diide;platinum(2+)
PubChem CID58084661
Molecular FormulaC36H36N4Pt
Molecular Weight719.79 g/mol
Exact Mass719.26
IUPAC Name2,3,7,8,12,13-hexaethyl-17,18-diethynylporphyrin-22,24-diide;platinum(2+)
SMILESC#Cc1c(C#C)c2cc3nc(cc4[n-]c(cc5nc(cc1[n-]2)C(CC)=C5CC)c(CC)c4CC)C(CC)=C3CC.[Pt+2]
InChIInChI=1S/C36H36N4.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h1-2,17-20H,11-16H2,3-8H3;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;
InChIKeyAZBJYOZQUDEKNA-XTPDIVBZSA-N
XLogP8.12
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.79
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13-hexaethyl-17,18-diethynylporphyrin-22,24-diide;platinum(2+)?
The IUPAC name of 2,3,7,8,12,13-hexaethyl-17,18-diethynylporphyrin-22,24-diide;platinum(2+) (CID 58084661) is 2,3,7,8,12,13-hexaethyl-17,18-diethynylporphyrin-22,24-diide;platinum(2+).
What is the SMILES notation for 2,3,7,8,12,13-hexaethyl-17,18-diethynylporphyrin-22,24-diide;platinum(2+)?
The canonical SMILES for 2,3,7,8,12,13-hexaethyl-17,18-diethynylporphyrin-22,24-diide;platinum(2+) is C#Cc1c(C#C)c2cc3nc(cc4[n-]c(cc5nc(cc1[n-]2)C(CC)=C5CC)c(CC)c4CC)C(CC)=C3CC.[Pt+2].
What is the InChIKey of 2,3,7,8,12,13-hexaethyl-17,18-diethynylporphyrin-22,24-diide;platinum(2+)?
The InChIKey is AZBJYOZQUDEKNA-XTPDIVBZSA-N. The full InChI is InChI=1S/C36H36N4.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h1-2,17-20H,11-16H2,3-8H3;/q-2;+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;.
What are the key properties of 2,3,7,8,12,13-hexaethyl-17,18-diethynylporphyrin-22,24-diide;platinum(2+)?
2,3,7,8,12,13-hexaethyl-17,18-diethynylporphyrin-22,24-diide;platinum(2+) has a molecular weight of 719.79 g/mol, XLogP of 8.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13-hexaethyl-17,18-diethynylporphyrin-22,24-diide;platinum(2+) is sourced from PubChem (CID 58084661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).