2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-(3-fluorophenyl)-4-methylpyridine

C72H60FN3 — CID 122487717

IUPAC2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-(3-fluorophenyl)-4-methylpyridine
SMILESCc1cc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5cc(C(C)(C)C)ccn5)cc4)cc(-c4ccccc4-c4ccc(-c5cc(C(C)(C)C)ccn5)cc4)c3)cc2)ncc1-c1cccc(F)c1
InChIInChI=1S/C72H60FN3/c1-47-39-68(76-46-67(47)54-15-14-16-60(73)43-54)51-29-23-48(24-30-51)61-17-8-11-20-64(61)55-40-56(65-21-12-9-18-62(65)49-25-31-52(32-26-49)69-44-58(35-37-74-69)71(2,3)4)42-57(41-55)66-22-13-10-19-63(66)50-27-33-53(34-28-50)70-45-59(36-38-75-70)72(5,6)7/h8-46H,1-7H3
InChIKeyDZGBOINPXGQZKN-UHFFFAOYSA-N
MW986.29 g/mol
LogP19.58
Rot. Bonds10

About 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-(3-fluorophenyl)-4-methylpyridine

2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-(3-fluorophenyl)-4-methylpyridine (PubChem CID 122487717) has the molecular formula C72H60FN3 and a molecular weight of 986.29 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-(3-fluorophenyl)-4-methylpyridine.

Molecular Properties

Compound Name2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-(3-fluorophenyl)-4-methylpyridine
PubChem CID122487717
Molecular FormulaC72H60FN3
Molecular Weight986.29 g/mol
Exact Mass985.48
IUPAC Name2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-(3-fluorophenyl)-4-methylpyridine
SMILESCc1cc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5cc(C(C)(C)C)ccn5)cc4)cc(-c4ccccc4-c4ccc(-c5cc(C(C)(C)C)ccn5)cc4)c3)cc2)ncc1-c1cccc(F)c1
InChIInChI=1S/C72H60FN3/c1-47-39-68(76-46-67(47)54-15-14-16-60(73)43-54)51-29-23-48(24-30-51)61-17-8-11-20-64(61)55-40-56(65-21-12-9-18-62(65)49-25-31-52(32-26-49)69-44-58(35-37-74-69)71(2,3)4)42-57(41-55)66-22-13-10-19-63(66)50-27-33-53(34-28-50)70-45-59(36-38-75-70)72(5,6)7/h8-46H,1-7H3
InChIKeyDZGBOINPXGQZKN-UHFFFAOYSA-N
XLogP19.58
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.29
LogP ≤ 519.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-(3-fluorophenyl)-4-methylpyridine?
The IUPAC name of 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-(3-fluorophenyl)-4-methylpyridine (CID 122487717) is 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-(3-fluorophenyl)-4-methylpyridine.
What is the SMILES notation for 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-(3-fluorophenyl)-4-methylpyridine?
The canonical SMILES for 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-(3-fluorophenyl)-4-methylpyridine is Cc1cc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5cc(C(C)(C)C)ccn5)cc4)cc(-c4ccccc4-c4ccc(-c5cc(C(C)(C)C)ccn5)cc4)c3)cc2)ncc1-c1cccc(F)c1.
What is the InChIKey of 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-(3-fluorophenyl)-4-methylpyridine?
The InChIKey is DZGBOINPXGQZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H60FN3/c1-47-39-68(76-46-67(47)54-15-14-16-60(73)43-54)51-29-23-48(24-30-51)61-17-8-11-20-64(61)55-40-56(65-21-12-9-18-62(65)49-25-31-52(32-26-49)69-44-58(35-37-74-69)71(2,3)4)42-57(41-55)66-22-13-10-19-63(66)50-27-33-53(34-28-50)70-45-59(36-38-75-70)72(5,6)7/h8-46H,1-7H3.
What are the key properties of 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-(3-fluorophenyl)-4-methylpyridine?
2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-(3-fluorophenyl)-4-methylpyridine has a molecular weight of 986.29 g/mol, XLogP of 19.58, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-(3-fluorophenyl)-4-methylpyridine is sourced from PubChem (CID 122487717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).