2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene

C55H92FN — CID 157310746

IUPAC2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene
SMILESCCC(C)(CC)c1cc(C)c(C(C)(CC)CC)c(F)c1.CCC(C)(CC)c1ccc(C(C)(CC)CC)c(C)c1.CCC(C)(CC)c1ccc(C(C)(CC)CC)nc1
InChIInChI=1S/C19H31F.C19H32.C17H29N/c1-8-18(6,9-2)15-12-14(5)17(16(20)13-15)19(7,10-3)11-4;1-8-18(6,9-2)16-12-13-17(15(5)14-16)19(7,10-3)11-4;1-7-16(5,8-2)14-11-12-15(18-13-14)17(6,9-3)10-4/h12-13H,8-11H2,1-7H3;12-14H,8-11H2,1-7H3;11-13H,7-10H2,1-6H3
InChIKeyBCZYLBNILKHCSE-UHFFFAOYSA-N
MW786.35 g/mol
LogP17.68
Rot. Bonds18

About 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene

2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene (PubChem CID 157310746) has the molecular formula C55H92FN and a molecular weight of 786.35 g/mol. Its IUPAC name is 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene.

Molecular Properties

Compound Name2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene
PubChem CID157310746
Molecular FormulaC55H92FN
Molecular Weight786.35 g/mol
Exact Mass785.72
IUPAC Name2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene
SMILESCCC(C)(CC)c1cc(C)c(C(C)(CC)CC)c(F)c1.CCC(C)(CC)c1ccc(C(C)(CC)CC)c(C)c1.CCC(C)(CC)c1ccc(C(C)(CC)CC)nc1
InChIInChI=1S/C19H31F.C19H32.C17H29N/c1-8-18(6,9-2)15-12-14(5)17(16(20)13-15)19(7,10-3)11-4;1-8-18(6,9-2)16-12-13-17(15(5)14-16)19(7,10-3)11-4;1-7-16(5,8-2)14-11-12-15(18-13-14)17(6,9-3)10-4/h12-13H,8-11H2,1-7H3;12-14H,8-11H2,1-7H3;11-13H,7-10H2,1-6H3
InChIKeyBCZYLBNILKHCSE-UHFFFAOYSA-N
XLogP17.68
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.35
LogP ≤ 517.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene with MolForge

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Related Compounds

1-tert-butyl-2-fluoro-4-(3-methylpentan-3-yl)benzene
CID 126704074
1,3-difluoro-2-methyl-5-(3-methylpentan-3-yl)benzene;bis(1,2-dimethyl-4-(3-methylpentan-3-yl)benzene);4,5-dimethyl-2-(3-methylpentan-3-yl)pyridine;3-fluoro-2-methyl-5-(3-methylpentan-3-yl)pyridine;2-methyl-5-(3-methylpentan-3-yl)pyridine;hexakis(pentane)
CID 158293882
1,3-dimethyl-2,5-bis(3-methylpentan-3-yl)benzene
CID 157426678
[5-(3-methylpentan-3-yl)-2-pyridinyl]methanol
CID 155392603
2-(3,4-difluorophenyl)-2-methylbutan-1-amine
CID 83637662
2,5-ditert-butylpyridine;propane
CID 158805083
4-tert-butyl-1-(1,1-difluoropropyl)-2-methylbenzene
CID 116841304
5-methyl-2-(3-methylhexan-3-yl)pyridine
CID 170075857
2-tert-butyl-4-(3-methylpentan-3-yl)pyridine
CID 71154792
3-methyl-5-(3-methylpentan-3-yl)pyridine-2-carbonitrile
CID 130337417
1-(3-fluoro-4-methoxyphenyl)-1-(5-fluoro-2-pyridinyl)propan-1-amine
CID 115940834
4-N,4-N-bis[3-methyl-4-(3-methylpentan-3-yl)phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
CID 142315325

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene?
The IUPAC name of 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene (CID 157310746) is 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene.
What is the SMILES notation for 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene?
The canonical SMILES for 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene is CCC(C)(CC)c1cc(C)c(C(C)(CC)CC)c(F)c1.CCC(C)(CC)c1ccc(C(C)(CC)CC)c(C)c1.CCC(C)(CC)c1ccc(C(C)(CC)CC)nc1.
What is the InChIKey of 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene?
The InChIKey is BCZYLBNILKHCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F.C19H32.C17H29N/c1-8-18(6,9-2)15-12-14(5)17(16(20)13-15)19(7,10-3)11-4;1-8-18(6,9-2)16-12-13-17(15(5)14-16)19(7,10-3)11-4;1-7-16(5,8-2)14-11-12-15(18-13-14)17(6,9-3)10-4/h12-13H,8-11H2,1-7H3;12-14H,8-11H2,1-7H3;11-13H,7-10H2,1-6H3.
What are the key properties of 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene?
2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene has a molecular weight of 786.35 g/mol, XLogP of 17.68, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(3-methylpentan-3-yl)pyridine;1-fluoro-3-methyl-2,5-bis(3-methylpentan-3-yl)benzene;2-methyl-1,4-bis(3-methylpentan-3-yl)benzene is sourced from PubChem (CID 157310746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).