2-[fluoro-bis[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]methyl]-6-(1,1,2,2,3,3-hexamethylinden-5-yl)pyridine

C61H72FN3 — CID 140676999

IUPAC2-[fluoro-bis[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]methyl]-6-(1,1,2,2,3,3-hexamethylinden-5-yl)pyridine
SMILESCC1(C)c2ccc(-c3cccc(C(F)(c4cccc(-c5ccc6c(c5)C(C)(C)C(C)(C)C6(C)C)n4)c4cccc(-c5ccc6c(c5)C(C)(C)C(C)(C)C6(C)C)n4)n3)cc2C(C)(C)C1(C)C
InChIInChI=1S/C61H72FN3/c1-52(2)40-31-28-37(34-43(40)55(7,8)58(52,13)14)46-22-19-25-49(63-46)61(62,50-26-20-23-47(64-50)38-29-32-41-44(35-38)56(9,10)59(15,16)53(41,3)4)51-27-21-24-48(65-51)39-30-33-42-45(36-39)57(11,12)60(17,18)54(42,5)6/h19-36H,1-18H3
InChIKeyUAINOHWCQXMIIS-UHFFFAOYSA-N
MW866.27 g/mol
LogP15.92
Rot. Bonds6

About 2-[fluoro-bis[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]methyl]-6-(1,1,2,2,3,3-hexamethylinden-5-yl)pyridine

2-[fluoro-bis[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]methyl]-6-(1,1,2,2,3,3-hexamethylinden-5-yl)pyridine (PubChem CID 140676999) has the molecular formula C61H72FN3 and a molecular weight of 866.27 g/mol. Its IUPAC name is 2-[fluoro-bis[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]methyl]-6-(1,1,2,2,3,3-hexamethylinden-5-yl)pyridine.

Molecular Properties

Compound Name2-[fluoro-bis[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]methyl]-6-(1,1,2,2,3,3-hexamethylinden-5-yl)pyridine
PubChem CID140676999
Molecular FormulaC61H72FN3
Molecular Weight866.27 g/mol
Exact Mass865.57
IUPAC Name2-[fluoro-bis[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]methyl]-6-(1,1,2,2,3,3-hexamethylinden-5-yl)pyridine
SMILESCC1(C)c2ccc(-c3cccc(C(F)(c4cccc(-c5ccc6c(c5)C(C)(C)C(C)(C)C6(C)C)n4)c4cccc(-c5ccc6c(c5)C(C)(C)C(C)(C)C6(C)C)n4)n3)cc2C(C)(C)C1(C)C
InChIInChI=1S/C61H72FN3/c1-52(2)40-31-28-37(34-43(40)55(7,8)58(52,13)14)46-22-19-25-49(63-46)61(62,50-26-20-23-47(64-50)38-29-32-41-44(35-38)56(9,10)59(15,16)53(41,3)4)51-27-21-24-48(65-51)39-30-33-42-45(36-39)57(11,12)60(17,18)54(42,5)6/h19-36H,1-18H3
InChIKeyUAINOHWCQXMIIS-UHFFFAOYSA-N
XLogP15.92
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.27
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[fluoro-bis[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]methyl]-6-(1,1,2,2,3,3-hexamethylinden-5-yl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[fluoro-bis[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]methyl]-6-(1,1,2,2,3,3-hexamethylinden-5-yl)pyridine?
The IUPAC name of 2-[fluoro-bis[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]methyl]-6-(1,1,2,2,3,3-hexamethylinden-5-yl)pyridine (CID 140676999) is 2-[fluoro-bis[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]methyl]-6-(1,1,2,2,3,3-hexamethylinden-5-yl)pyridine.
What is the SMILES notation for 2-[fluoro-bis[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]methyl]-6-(1,1,2,2,3,3-hexamethylinden-5-yl)pyridine?
The canonical SMILES for 2-[fluoro-bis[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]methyl]-6-(1,1,2,2,3,3-hexamethylinden-5-yl)pyridine is CC1(C)c2ccc(-c3cccc(C(F)(c4cccc(-c5ccc6c(c5)C(C)(C)C(C)(C)C6(C)C)n4)c4cccc(-c5ccc6c(c5)C(C)(C)C(C)(C)C6(C)C)n4)n3)cc2C(C)(C)C1(C)C.
What is the InChIKey of 2-[fluoro-bis[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]methyl]-6-(1,1,2,2,3,3-hexamethylinden-5-yl)pyridine?
The InChIKey is UAINOHWCQXMIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H72FN3/c1-52(2)40-31-28-37(34-43(40)55(7,8)58(52,13)14)46-22-19-25-49(63-46)61(62,50-26-20-23-47(64-50)38-29-32-41-44(35-38)56(9,10)59(15,16)53(41,3)4)51-27-21-24-48(65-51)39-30-33-42-45(36-39)57(11,12)60(17,18)54(42,5)6/h19-36H,1-18H3.
What are the key properties of 2-[fluoro-bis[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]methyl]-6-(1,1,2,2,3,3-hexamethylinden-5-yl)pyridine?
2-[fluoro-bis[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]methyl]-6-(1,1,2,2,3,3-hexamethylinden-5-yl)pyridine has a molecular weight of 866.27 g/mol, XLogP of 15.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro-bis[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-pyridinyl]methyl]-6-(1,1,2,2,3,3-hexamethylinden-5-yl)pyridine is sourced from PubChem (CID 140676999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).