dilithium;butane;cyclohexane;2,9-dicyclohexyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;methylcyclohexane

C77H86Li2N4 — CID 159924434

IUPACdilithium;butane;cyclohexane;2,9-dicyclohexyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;methylcyclohexane
SMILESCC1CCCCC1.[CH-]1CCCCC1.[CH2-]CCC.[Li+].[Li+].c1ccc(-c2cc(C3CCCCC3)nc3c2ccc2c(-c4ccccc4)cc(C4CCCCC4)nc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C36H36N2.C24H16N2.C7H14.C6H11.C4H9.2Li/c1-5-13-25(14-6-1)31-23-33(27-17-9-3-10-18-27)37-35-29(31)21-22-30-32(26-15-7-2-8-16-26)24-34(38-36(30)35)28-19-11-4-12-20-28;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-3-4-2;;/h1-2,5-8,13-16,21-24,27-28H,3-4,9-12,17-20H2;1-16H;7H,2-6H2,1H3;1H,2-6H2;1,3-4H2,2H3;;/q;;;2*-1;2*+1
InChIKeyQYGSEHWCDXFLHG-UHFFFAOYSA-N
MW1081.44 g/mol
LogP16.70
Rot. Bonds7

About dilithium;butane;cyclohexane;2,9-dicyclohexyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;methylcyclohexane

dilithium;butane;cyclohexane;2,9-dicyclohexyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;methylcyclohexane (PubChem CID 159924434) has the molecular formula C77H86Li2N4 and a molecular weight of 1081.44 g/mol. Its IUPAC name is dilithium;butane;cyclohexane;2,9-dicyclohexyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;methylcyclohexane.

Molecular Properties

Compound Namedilithium;butane;cyclohexane;2,9-dicyclohexyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;methylcyclohexane
PubChem CID159924434
Molecular FormulaC77H86Li2N4
Molecular Weight1081.44 g/mol
Exact Mass1080.72
IUPAC Namedilithium;butane;cyclohexane;2,9-dicyclohexyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;methylcyclohexane
SMILESCC1CCCCC1.[CH-]1CCCCC1.[CH2-]CCC.[Li+].[Li+].c1ccc(-c2cc(C3CCCCC3)nc3c2ccc2c(-c4ccccc4)cc(C4CCCCC4)nc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1
InChIInChI=1S/C36H36N2.C24H16N2.C7H14.C6H11.C4H9.2Li/c1-5-13-25(14-6-1)31-23-33(27-17-9-3-10-18-27)37-35-29(31)21-22-30-32(26-15-7-2-8-16-26)24-34(38-36(30)35)28-19-11-4-12-20-28;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-3-4-2;;/h1-2,5-8,13-16,21-24,27-28H,3-4,9-12,17-20H2;1-16H;7H,2-6H2,1H3;1H,2-6H2;1,3-4H2,2H3;;/q;;;2*-1;2*+1
InChIKeyQYGSEHWCDXFLHG-UHFFFAOYSA-N
XLogP16.70
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.44
LogP ≤ 516.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze dilithium;butane;cyclohexane;2,9-dicyclohexyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;methylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,7-diphenyl-2-propyl-1,10-phenanthroline
CID 123268572
2,9-dicyclohexyl-4-(3,5-diphenylphenyl)-1,10-phenanthroline
CID 171419070
2,9-bis(3,4-dimethylcyclohexyl)-4,7-diphenyl-1,10-phenanthroline
CID 22972040
2,9-bis(2-cyclohexylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 22972033
2,9-dicyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-1,10-phenanthroline
CID 171419047
dilithium;2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline;butane;4,7-diphenyl-1,10-phenanthroline;1-iodo-2-methylbenzene;methylbenzene
CID 157364106
2-cyclohexyl-4-[4-(3,4-diphenylphenyl)phenyl]-9-methyl-1,10-phenanthroline
CID 171419143
2,9-bis(4-cyclohexylphenyl)-4,7-bis(4-phenylphenyl)-1,10-phenanthroline
CID 70909436
4,7-diphenyl-1,10-phenanthroline;thorium(4+);tetrachloride
CID 21087820
tris(4,7-diphenyl-1,10-phenanthroline);hydride;ruthenium;dichloride
CID 173290116
4,7-diphenyl-1,10-phenanthroline;ruthenium;dihydrochloride
CID 173105288
4,7-diphenyl-2-quinolin-2-yl-1,10-phenanthroline
CID 70909452

Frequently Asked Questions

What is the IUPAC name of dilithium;butane;cyclohexane;2,9-dicyclohexyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;methylcyclohexane?
The IUPAC name of dilithium;butane;cyclohexane;2,9-dicyclohexyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;methylcyclohexane (CID 159924434) is dilithium;butane;cyclohexane;2,9-dicyclohexyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;methylcyclohexane.
What is the SMILES notation for dilithium;butane;cyclohexane;2,9-dicyclohexyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;methylcyclohexane?
The canonical SMILES for dilithium;butane;cyclohexane;2,9-dicyclohexyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;methylcyclohexane is CC1CCCCC1.[CH-]1CCCCC1.[CH2-]CCC.[Li+].[Li+].c1ccc(-c2cc(C3CCCCC3)nc3c2ccc2c(-c4ccccc4)cc(C4CCCCC4)nc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.
What is the InChIKey of dilithium;butane;cyclohexane;2,9-dicyclohexyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;methylcyclohexane?
The InChIKey is QYGSEHWCDXFLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2.C24H16N2.C7H14.C6H11.C4H9.2Li/c1-5-13-25(14-6-1)31-23-33(27-17-9-3-10-18-27)37-35-29(31)21-22-30-32(26-15-7-2-8-16-26)24-34(38-36(30)35)28-19-11-4-12-20-28;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-3-4-2;;/h1-2,5-8,13-16,21-24,27-28H,3-4,9-12,17-20H2;1-16H;7H,2-6H2,1H3;1H,2-6H2;1,3-4H2,2H3;;/q;;;2*-1;2*+1.
What are the key properties of dilithium;butane;cyclohexane;2,9-dicyclohexyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;methylcyclohexane?
dilithium;butane;cyclohexane;2,9-dicyclohexyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;methylcyclohexane has a molecular weight of 1081.44 g/mol, XLogP of 16.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;butane;cyclohexane;2,9-dicyclohexyl-4,7-diphenyl-1,10-phenanthroline;4,7-diphenyl-1,10-phenanthroline;methylcyclohexane is sourced from PubChem (CID 159924434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).