2,4,6-tris[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-1,3,5-triazine

C81H84N6 — CID 122487672

IUPAC2,4,6-tris[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-1,3,5-triazine
SMILESCC1(C)c2ccc(-c3ccc(-c4ccccc4-c4nc(-c5ccccc5-c5ccc(-c6ccc7c(c6)C(C)(C)C(C)(C)C7(C)C)nc5)nc(-c5ccccc5-c5ccc(-c6ccc7c(c6)C(C)(C)C(C)(C)C7(C)C)nc5)n4)cn3)cc2C(C)(C)C1(C)C
InChIInChI=1S/C81H84N6/c1-73(2)61-37-31-49(43-64(61)76(7,8)79(73,13)14)67-40-34-52(46-82-67)55-25-19-22-28-58(55)70-85-71(59-29-23-20-26-56(59)53-35-41-68(83-47-53)50-32-38-62-65(44-50)77(9,10)80(15,16)74(62,3)4)87-72(86-70)60-30-24-21-27-57(60)54-36-42-69(84-48-54)51-33-39-63-66(45-51)78(11,12)81(17,18)75(63,5)6/h19-48H,1-18H3
InChIKeyVASQJOMDSHMJNY-UHFFFAOYSA-N
MW1141.61 g/mol
LogP20.84
Rot. Bonds9

About 2,4,6-tris[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-1,3,5-triazine

2,4,6-tris[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-1,3,5-triazine (PubChem CID 122487672) has the molecular formula C81H84N6 and a molecular weight of 1141.61 g/mol. Its IUPAC name is 2,4,6-tris[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-1,3,5-triazine
PubChem CID122487672
Molecular FormulaC81H84N6
Molecular Weight1141.61 g/mol
Exact Mass1140.68
IUPAC Name2,4,6-tris[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-1,3,5-triazine
SMILESCC1(C)c2ccc(-c3ccc(-c4ccccc4-c4nc(-c5ccccc5-c5ccc(-c6ccc7c(c6)C(C)(C)C(C)(C)C7(C)C)nc5)nc(-c5ccccc5-c5ccc(-c6ccc7c(c6)C(C)(C)C(C)(C)C7(C)C)nc5)n4)cn3)cc2C(C)(C)C1(C)C
InChIInChI=1S/C81H84N6/c1-73(2)61-37-31-49(43-64(61)76(7,8)79(73,13)14)67-40-34-52(46-82-67)55-25-19-22-28-58(55)70-85-71(59-29-23-20-26-56(59)53-35-41-68(83-47-53)50-32-38-62-65(44-50)77(9,10)80(15,16)74(62,3)4)87-72(86-70)60-30-24-21-27-57(60)54-36-42-69(84-48-54)51-33-39-63-66(45-51)78(11,12)81(17,18)75(63,5)6/h19-48H,1-18H3
InChIKeyVASQJOMDSHMJNY-UHFFFAOYSA-N
XLogP20.84
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.61
LogP ≤ 520.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-1,3,5-triazine?
The IUPAC name of 2,4,6-tris[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-1,3,5-triazine (CID 122487672) is 2,4,6-tris[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-1,3,5-triazine is CC1(C)c2ccc(-c3ccc(-c4ccccc4-c4nc(-c5ccccc5-c5ccc(-c6ccc7c(c6)C(C)(C)C(C)(C)C7(C)C)nc5)nc(-c5ccccc5-c5ccc(-c6ccc7c(c6)C(C)(C)C(C)(C)C7(C)C)nc5)n4)cn3)cc2C(C)(C)C1(C)C.
What is the InChIKey of 2,4,6-tris[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-1,3,5-triazine?
The InChIKey is VASQJOMDSHMJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H84N6/c1-73(2)61-37-31-49(43-64(61)76(7,8)79(73,13)14)67-40-34-52(46-82-67)55-25-19-22-28-58(55)70-85-71(59-29-23-20-26-56(59)53-35-41-68(83-47-53)50-32-38-62-65(44-50)77(9,10)80(15,16)74(62,3)4)87-72(86-70)60-30-24-21-27-57(60)54-36-42-69(84-48-54)51-33-39-63-66(45-51)78(11,12)81(17,18)75(63,5)6/h19-48H,1-18H3.
What are the key properties of 2,4,6-tris[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-1,3,5-triazine?
2,4,6-tris[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-1,3,5-triazine has a molecular weight of 1141.61 g/mol, XLogP of 20.84, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 122487672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).