bis(4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline);bis(6-fluoro-4-[4-[(6-methyl-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline)

C94H90Cl2F4N12 — CID 159200545

IUPACbis(4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline);bis(6-fluoro-4-[4-[(6-methyl-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline)
SMILESCc1ccc2nc(CC3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.Cc1ccc2nc(CC3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.Fc1ccc2nccc(C3CCC(Cc4nc5ccc(Cl)cc5[nH]4)CC3)c2c1.Fc1ccc2nccc(C3CCC(Cc4nc5ccc(Cl)cc5[nH]4)CC3)c2c1
InChIInChI=1S/2C24H24FN3.2C23H21ClFN3/c2*1-15-2-8-22-23(12-15)28-24(27-22)13-16-3-5-17(6-4-16)19-10-11-26-21-9-7-18(25)14-20(19)21;2*24-16-5-7-21-22(12-16)28-23(27-21)11-14-1-3-15(4-2-14)18-9-10-26-20-8-6-17(25)13-19(18)20/h2*2,7-12,14,16-17H,3-6,13H2,1H3,(H,27,28);2*5-10,12-15H,1-4,11H2,(H,27,28)
InChIKeyKPFNOGWOKINULF-UHFFFAOYSA-N
MW1534.74 g/mol
LogP24.99
Rot. Bonds12

About bis(4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline);bis(6-fluoro-4-[4-[(6-methyl-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline)

bis(4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline);bis(6-fluoro-4-[4-[(6-methyl-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline) (PubChem CID 159200545) has the molecular formula C94H90Cl2F4N12 and a molecular weight of 1534.74 g/mol. Its IUPAC name is bis(4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline);bis(6-fluoro-4-[4-[(6-methyl-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline).

Molecular Properties

Compound Namebis(4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline);bis(6-fluoro-4-[4-[(6-methyl-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline)
PubChem CID159200545
Molecular FormulaC94H90Cl2F4N12
Molecular Weight1534.74 g/mol
Exact Mass1532.67
IUPAC Namebis(4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline);bis(6-fluoro-4-[4-[(6-methyl-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline)
SMILESCc1ccc2nc(CC3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.Cc1ccc2nc(CC3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.Fc1ccc2nccc(C3CCC(Cc4nc5ccc(Cl)cc5[nH]4)CC3)c2c1.Fc1ccc2nccc(C3CCC(Cc4nc5ccc(Cl)cc5[nH]4)CC3)c2c1
InChIInChI=1S/2C24H24FN3.2C23H21ClFN3/c2*1-15-2-8-22-23(12-15)28-24(27-22)13-16-3-5-17(6-4-16)19-10-11-26-21-9-7-18(25)14-20(19)21;2*24-16-5-7-21-22(12-16)28-23(27-21)11-14-1-3-15(4-2-14)18-9-10-26-20-8-6-17(25)13-19(18)20/h2*2,7-12,14,16-17H,3-6,13H2,1H3,(H,27,28);2*5-10,12-15H,1-4,11H2,(H,27,28)
InChIKeyKPFNOGWOKINULF-UHFFFAOYSA-N
XLogP24.99
TPSA166.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001534.74
LogP ≤ 524.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze bis(4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline);bis(6-fluoro-4-[4-[(6-methyl-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline) with MolForge

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Related Compounds

4-[(1S,5R)-6-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]-3-bicyclo[3.1.0]hexanyl]-6-fluoroquinoline
CID 164611621
4-[4-[1-(6-chloro-1H-benzimidazol-2-yl)propyl]cyclohexyl]-6-fluoroquinoline
CID 134285174
4-[4-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
CID 139336466
2-[6-(1H-benzimidazol-2-yl)-2-pyridyl]-1H-benzimidazole; 1,10-phenanthroline; pyrazine; ruthenium(2+); ruthenium(3+); trihexafluorophosphate
CID 11980901
US11472788, Example A1a
CID 138664002
US11472788, Example A12
CID 138664419
US11472788, Example A22
CID 138664977
US11472788, Example A23a
CID 138664250
1-[5-(4,6-dichloro-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-2-[5-(4,5-dimethyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
CID 91063656
1-[5-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-4-methylpyrimidin-2-yl]-2-[5-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)-4-(trifluoromethyl)pyrimidin-2-yl]-1,2-bis[3-(1-methylpiperidin-4-yl)propyl]hydrazine
CID 91498712
3-[[5-Chloro-1-(4-fluorobutyl)benzimidazol-2-yl]methyl]-1-[4-[4-[5-chloro-2-[(2-oxo-1-quinolin-6-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]-1-fluorobutyl]cyclohexyl]imidazo[4,5-c]pyridin-2-one
CID 123876305
N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-8-[3-[5-chloro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinolin-3-yl]-5-fluorophenyl]-7H-purin-6-amine
CID 134185406

Frequently Asked Questions

What is the IUPAC name of bis(4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline);bis(6-fluoro-4-[4-[(6-methyl-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline)?
The IUPAC name of bis(4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline);bis(6-fluoro-4-[4-[(6-methyl-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline) (CID 159200545) is bis(4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline);bis(6-fluoro-4-[4-[(6-methyl-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline).
What is the SMILES notation for bis(4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline);bis(6-fluoro-4-[4-[(6-methyl-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline)?
The canonical SMILES for bis(4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline);bis(6-fluoro-4-[4-[(6-methyl-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline) is Cc1ccc2nc(CC3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.Cc1ccc2nc(CC3CCC(c4ccnc5ccc(F)cc45)CC3)[nH]c2c1.Fc1ccc2nccc(C3CCC(Cc4nc5ccc(Cl)cc5[nH]4)CC3)c2c1.Fc1ccc2nccc(C3CCC(Cc4nc5ccc(Cl)cc5[nH]4)CC3)c2c1.
What is the InChIKey of bis(4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline);bis(6-fluoro-4-[4-[(6-methyl-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline)?
The InChIKey is KPFNOGWOKINULF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H24FN3.2C23H21ClFN3/c2*1-15-2-8-22-23(12-15)28-24(27-22)13-16-3-5-17(6-4-16)19-10-11-26-21-9-7-18(25)14-20(19)21;2*24-16-5-7-21-22(12-16)28-23(27-21)11-14-1-3-15(4-2-14)18-9-10-26-20-8-6-17(25)13-19(18)20/h2*2,7-12,14,16-17H,3-6,13H2,1H3,(H,27,28);2*5-10,12-15H,1-4,11H2,(H,27,28).
What are the key properties of bis(4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline);bis(6-fluoro-4-[4-[(6-methyl-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline)?
bis(4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline);bis(6-fluoro-4-[4-[(6-methyl-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline) has a molecular weight of 1534.74 g/mol, XLogP of 24.99, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[4-[(6-chloro-1H-benzimidazol-2-yl)methyl]cyclohexyl]-6-fluoroquinoline);bis(6-fluoro-4-[4-[(6-methyl-1H-benzimidazol-2-yl)methyl]cyclohexyl]quinoline) is sourced from PubChem (CID 159200545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).