lithium;zinc;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;oxolane;pyridine

C66H87LiN4O5Zn — CID 139131753

IUPAClithium;zinc;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;oxolane;pyridine
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Cc1cc(C)c(-c2ccc(C(C)(c3ccc(-c4c(C)cc(C)cc4C)[n-]3)c3ccc(-c4c(C)cc(C)cc4C)[n-]3)[n-]2)c(C)c1.[Li+].[Zn+2].c1ccncc1
InChIInChI=1S/C41H42N3.C5H5N.5C4H8O.Li.Zn/c1-23-17-26(4)38(27(5)18-23)32-11-14-35(42-32)41(10,36-15-12-33(43-36)39-28(6)19-24(2)20-29(39)7)37-16-13-34(44-37)40-30(8)21-25(3)22-31(40)9;1-2-4-6-5-3-1;5*1-2-4-5-3-1;;/h11-22H,1-10H3;1-5H;5*1-4H2;;/q-3;;;;;;;+1;+2
InChIKeyDBKRBMRDFGWVSR-UHFFFAOYSA-N
MW1088.78 g/mol
LogP11.76
Rot. Bonds6

About lithium;zinc;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;oxolane;pyridine

lithium;zinc;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;oxolane;pyridine (PubChem CID 139131753) has the molecular formula C66H87LiN4O5Zn and a molecular weight of 1088.78 g/mol. Its IUPAC name is lithium;zinc;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;oxolane;pyridine.

Molecular Properties

Compound Namelithium;zinc;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;oxolane;pyridine
PubChem CID139131753
Molecular FormulaC66H87LiN4O5Zn
Molecular Weight1088.78 g/mol
Exact Mass1086.61
IUPAC Namelithium;zinc;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;oxolane;pyridine
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Cc1cc(C)c(-c2ccc(C(C)(c3ccc(-c4c(C)cc(C)cc4C)[n-]3)c3ccc(-c4c(C)cc(C)cc4C)[n-]3)[n-]2)c(C)c1.[Li+].[Zn+2].c1ccncc1
InChIInChI=1S/C41H42N3.C5H5N.5C4H8O.Li.Zn/c1-23-17-26(4)38(27(5)18-23)32-11-14-35(42-32)41(10,36-15-12-33(43-36)39-28(6)19-24(2)20-29(39)7)37-16-13-34(44-37)40-30(8)21-25(3)22-31(40)9;1-2-4-6-5-3-1;5*1-2-4-5-3-1;;/h11-22H,1-10H3;1-5H;5*1-4H2;;/q-3;;;;;;;+1;+2
InChIKeyDBKRBMRDFGWVSR-UHFFFAOYSA-N
XLogP11.76
TPSA101.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.78
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium;zinc;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;oxolane;pyridine?
The IUPAC name of lithium;zinc;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;oxolane;pyridine (CID 139131753) is lithium;zinc;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;oxolane;pyridine.
What is the SMILES notation for lithium;zinc;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;oxolane;pyridine?
The canonical SMILES for lithium;zinc;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;oxolane;pyridine is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Cc1cc(C)c(-c2ccc(C(C)(c3ccc(-c4c(C)cc(C)cc4C)[n-]3)c3ccc(-c4c(C)cc(C)cc4C)[n-]3)[n-]2)c(C)c1.[Li+].[Zn+2].c1ccncc1.
What is the InChIKey of lithium;zinc;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;oxolane;pyridine?
The InChIKey is DBKRBMRDFGWVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N3.C5H5N.5C4H8O.Li.Zn/c1-23-17-26(4)38(27(5)18-23)32-11-14-35(42-32)41(10,36-15-12-33(43-36)39-28(6)19-24(2)20-29(39)7)37-16-13-34(44-37)40-30(8)21-25(3)22-31(40)9;1-2-4-6-5-3-1;5*1-2-4-5-3-1;;/h11-22H,1-10H3;1-5H;5*1-4H2;;/q-3;;;;;;;+1;+2.
What are the key properties of lithium;zinc;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;oxolane;pyridine?
lithium;zinc;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;oxolane;pyridine has a molecular weight of 1088.78 g/mol, XLogP of 11.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;zinc;2-[1,1-bis[5-(2,4,6-trimethylphenyl)pyrrol-1-id-2-yl]ethyl]-5-(2,4,6-trimethylphenyl)pyrrol-1-ide;oxolane;pyridine is sourced from PubChem (CID 139131753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).