lithium [1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-4-yl]-(4-tert-butylphenyl)azanide

C37H50LiN3 — CID 102502883

IUPAClithium [1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-4-yl]-(4-tert-butylphenyl)azanide
SMILESCC(C)c1cccc(C(C)C)c1N1C=C([N-]c2ccc(C(C)(C)C)cc2)N(c2c(C(C)C)cccc2C(C)C)C1.[Li+]
InChIInChI=1S/C37H50N3.Li/c1-24(2)30-14-12-15-31(25(3)4)35(30)39-22-34(38-29-20-18-28(19-21-29)37(9,10)11)40(23-39)36-32(26(5)6)16-13-17-33(36)27(7)8;/h12-22,24-27H,23H2,1-11H3;/q-1;+1
InChIKeyQVXMTQCZKUUNGI-UHFFFAOYSA-N
MW543.77 g/mol
LogP8.27
Rot. Bonds8

About lithium [1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-4-yl]-(4-tert-butylphenyl)azanide

lithium [1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-4-yl]-(4-tert-butylphenyl)azanide (PubChem CID 102502883) has the molecular formula C37H50LiN3 and a molecular weight of 543.77 g/mol. Its IUPAC name is lithium [1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-4-yl]-(4-tert-butylphenyl)azanide.

Molecular Properties

Compound Namelithium [1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-4-yl]-(4-tert-butylphenyl)azanide
PubChem CID102502883
Molecular FormulaC37H50LiN3
Molecular Weight543.77 g/mol
Exact Mass543.42
IUPAC Namelithium [1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-4-yl]-(4-tert-butylphenyl)azanide
SMILESCC(C)c1cccc(C(C)C)c1N1C=C([N-]c2ccc(C(C)(C)C)cc2)N(c2c(C(C)C)cccc2C(C)C)C1.[Li+]
InChIInChI=1S/C37H50N3.Li/c1-24(2)30-14-12-15-31(25(3)4)35(30)39-22-34(38-29-20-18-28(19-21-29)37(9,10)11)40(23-39)36-32(26(5)6)16-13-17-33(36)27(7)8;/h12-22,24-27H,23H2,1-11H3;/q-1;+1
InChIKeyQVXMTQCZKUUNGI-UHFFFAOYSA-N
XLogP8.27
TPSA20.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.77
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazole
CID 59439597
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidine-2-selone
CID 102228013
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane
CID 159145853
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040
4-[2,6-di(propan-2-yl)phenyl]-2-methyl-5-phenyl-3H-1,2,4-triazole
CID 22956556
1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborolidine
CID 102596424
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-(1,2,2-trifluoroethylidene)imidazolidine
CID 132850291
4,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;4,5-dichloro-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole
CID 159633968
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3,2-diazaborole
CID 132558488
4-[1-[2-[3-[2,6-di(propan-2-yl)phenyl]-2H-imidazol-1-yl]-3-propan-2-ylphenyl]ethyl]-1,3-di(propan-2-yl)-2H-imidazole
CID 71072176
1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane
CID 16714946
1-[2,6-di(propan-2-yl)phenyl]piperidine
CID 10634131

Frequently Asked Questions

What is the IUPAC name of lithium [1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-4-yl]-(4-tert-butylphenyl)azanide?
The IUPAC name of lithium [1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-4-yl]-(4-tert-butylphenyl)azanide (CID 102502883) is lithium [1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-4-yl]-(4-tert-butylphenyl)azanide.
What is the SMILES notation for lithium [1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-4-yl]-(4-tert-butylphenyl)azanide?
The canonical SMILES for lithium [1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-4-yl]-(4-tert-butylphenyl)azanide is CC(C)c1cccc(C(C)C)c1N1C=C([N-]c2ccc(C(C)(C)C)cc2)N(c2c(C(C)C)cccc2C(C)C)C1.[Li+].
What is the InChIKey of lithium [1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-4-yl]-(4-tert-butylphenyl)azanide?
The InChIKey is QVXMTQCZKUUNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N3.Li/c1-24(2)30-14-12-15-31(25(3)4)35(30)39-22-34(38-29-20-18-28(19-21-29)37(9,10)11)40(23-39)36-32(26(5)6)16-13-17-33(36)27(7)8;/h12-22,24-27H,23H2,1-11H3;/q-1;+1.
What are the key properties of lithium [1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-4-yl]-(4-tert-butylphenyl)azanide?
lithium [1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-4-yl]-(4-tert-butylphenyl)azanide has a molecular weight of 543.77 g/mol, XLogP of 8.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-4-yl]-(4-tert-butylphenyl)azanide is sourced from PubChem (CID 102502883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).