4-tert-butyl-2-[4-[2-[4-[(3R,4S,5S,6R)-6-fluoro-2,3,4,5-tetramethylheptyl]-2,3,5,6-tetramethylphenyl]phenyl]phenyl]pyridine

C42H54FN — CID 174004107

IUPAC4-tert-butyl-2-[4-[2-[4-[(3R,4S,5S,6R)-6-fluoro-2,3,4,5-tetramethylheptyl]-2,3,5,6-tetramethylphenyl]phenyl]phenyl]pyridine
SMILESCc1c(C)c(-c2ccccc2-c2ccc(-c3cc(C(C)(C)C)ccn3)cc2)c(C)c(C)c1CC(C)[C@@H](C)[C@H](C)[C@H](C)[C@@H](C)F
InChIInChI=1S/C42H54FN/c1-25(26(2)27(3)28(4)33(9)43)23-39-29(5)31(7)41(32(8)30(39)6)38-16-14-13-15-37(38)34-17-19-35(20-18-34)40-24-36(21-22-44-40)42(10,11)12/h13-22,24-28,33H,23H2,1-12H3/t25?,26-,27+,28+,33-/m1/s1
InChIKeyILSYGLOXJRNUKN-ZVMZFRBVSA-N
MW591.90 g/mol
LogP12.06
Rot. Bonds9

About 4-tert-butyl-2-[4-[2-[4-[(3R,4S,5S,6R)-6-fluoro-2,3,4,5-tetramethylheptyl]-2,3,5,6-tetramethylphenyl]phenyl]phenyl]pyridine

4-tert-butyl-2-[4-[2-[4-[(3R,4S,5S,6R)-6-fluoro-2,3,4,5-tetramethylheptyl]-2,3,5,6-tetramethylphenyl]phenyl]phenyl]pyridine (PubChem CID 174004107) has the molecular formula C42H54FN and a molecular weight of 591.90 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[2-[4-[(3R,4S,5S,6R)-6-fluoro-2,3,4,5-tetramethylheptyl]-2,3,5,6-tetramethylphenyl]phenyl]phenyl]pyridine.

Molecular Properties

Compound Name4-tert-butyl-2-[4-[2-[4-[(3R,4S,5S,6R)-6-fluoro-2,3,4,5-tetramethylheptyl]-2,3,5,6-tetramethylphenyl]phenyl]phenyl]pyridine
PubChem CID174004107
Molecular FormulaC42H54FN
Molecular Weight591.90 g/mol
Exact Mass591.42
IUPAC Name4-tert-butyl-2-[4-[2-[4-[(3R,4S,5S,6R)-6-fluoro-2,3,4,5-tetramethylheptyl]-2,3,5,6-tetramethylphenyl]phenyl]phenyl]pyridine
SMILESCc1c(C)c(-c2ccccc2-c2ccc(-c3cc(C(C)(C)C)ccn3)cc2)c(C)c(C)c1CC(C)[C@@H](C)[C@H](C)[C@H](C)[C@@H](C)F
InChIInChI=1S/C42H54FN/c1-25(26(2)27(3)28(4)33(9)43)23-39-29(5)31(7)41(32(8)30(39)6)38-16-14-13-15-37(38)34-17-19-35(20-18-34)40-24-36(21-22-44-40)42(10,11)12/h13-22,24-28,33H,23H2,1-12H3/t25?,26-,27+,28+,33-/m1/s1
InChIKeyILSYGLOXJRNUKN-ZVMZFRBVSA-N
XLogP12.06
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.90
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-tert-butyl-2-[4-[2-[4-[(3R,4S,5S,6R)-6-fluoro-2,3,4,5-tetramethylheptyl]-2,3,5,6-tetramethylphenyl]phenyl]phenyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[4-[2-[4-[(3R,4S,5S,6R)-6-fluoro-2,3,4,5-tetramethylheptyl]-2,3,5,6-tetramethylphenyl]phenyl]phenyl]pyridine?
The IUPAC name of 4-tert-butyl-2-[4-[2-[4-[(3R,4S,5S,6R)-6-fluoro-2,3,4,5-tetramethylheptyl]-2,3,5,6-tetramethylphenyl]phenyl]phenyl]pyridine (CID 174004107) is 4-tert-butyl-2-[4-[2-[4-[(3R,4S,5S,6R)-6-fluoro-2,3,4,5-tetramethylheptyl]-2,3,5,6-tetramethylphenyl]phenyl]phenyl]pyridine.
What is the SMILES notation for 4-tert-butyl-2-[4-[2-[4-[(3R,4S,5S,6R)-6-fluoro-2,3,4,5-tetramethylheptyl]-2,3,5,6-tetramethylphenyl]phenyl]phenyl]pyridine?
The canonical SMILES for 4-tert-butyl-2-[4-[2-[4-[(3R,4S,5S,6R)-6-fluoro-2,3,4,5-tetramethylheptyl]-2,3,5,6-tetramethylphenyl]phenyl]phenyl]pyridine is Cc1c(C)c(-c2ccccc2-c2ccc(-c3cc(C(C)(C)C)ccn3)cc2)c(C)c(C)c1CC(C)[C@@H](C)[C@H](C)[C@H](C)[C@@H](C)F.
What is the InChIKey of 4-tert-butyl-2-[4-[2-[4-[(3R,4S,5S,6R)-6-fluoro-2,3,4,5-tetramethylheptyl]-2,3,5,6-tetramethylphenyl]phenyl]phenyl]pyridine?
The InChIKey is ILSYGLOXJRNUKN-ZVMZFRBVSA-N. The full InChI is InChI=1S/C42H54FN/c1-25(26(2)27(3)28(4)33(9)43)23-39-29(5)31(7)41(32(8)30(39)6)38-16-14-13-15-37(38)34-17-19-35(20-18-34)40-24-36(21-22-44-40)42(10,11)12/h13-22,24-28,33H,23H2,1-12H3/t25?,26-,27+,28+,33-/m1/s1.
What are the key properties of 4-tert-butyl-2-[4-[2-[4-[(3R,4S,5S,6R)-6-fluoro-2,3,4,5-tetramethylheptyl]-2,3,5,6-tetramethylphenyl]phenyl]phenyl]pyridine?
4-tert-butyl-2-[4-[2-[4-[(3R,4S,5S,6R)-6-fluoro-2,3,4,5-tetramethylheptyl]-2,3,5,6-tetramethylphenyl]phenyl]phenyl]pyridine has a molecular weight of 591.90 g/mol, XLogP of 12.06, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[4-[2-[4-[(3R,4S,5S,6R)-6-fluoro-2,3,4,5-tetramethylheptyl]-2,3,5,6-tetramethylphenyl]phenyl]phenyl]pyridine is sourced from PubChem (CID 174004107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).