2-[4-[4,6-bis[4-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

C42H24N6O3 — CID 22960120

IUPAC2-[4-[4,6-bis[4-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-c4nc(-c5ccc(-c6nc7ccccc7o6)cc5)nc(-c5ccc(-c6nc7ccccc7o6)cc5)n4)cc3)nc2c1
InChIInChI=1S/C42H24N6O3/c1-4-10-34-31(7-1)43-40(49-34)28-19-13-25(14-20-28)37-46-38(26-15-21-29(22-16-26)41-44-32-8-2-5-11-35(32)50-41)48-39(47-37)27-17-23-30(24-18-27)42-45-33-9-3-6-12-36(33)51-42/h1-24H
InChIKeyQYVFINNYZZJKPV-UHFFFAOYSA-N
MW660.69 g/mol
LogP10.30
Rot. Bonds6

About 2-[4-[4,6-bis[4-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

2-[4-[4,6-bis[4-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 22960120) has the molecular formula C42H24N6O3 and a molecular weight of 660.69 g/mol. Its IUPAC name is 2-[4-[4,6-bis[4-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4,6-bis[4-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID22960120
Molecular FormulaC42H24N6O3
Molecular Weight660.69 g/mol
Exact Mass660.19
IUPAC Name2-[4-[4,6-bis[4-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3ccc(-c4nc(-c5ccc(-c6nc7ccccc7o6)cc5)nc(-c5ccc(-c6nc7ccccc7o6)cc5)n4)cc3)nc2c1
InChIInChI=1S/C42H24N6O3/c1-4-10-34-31(7-1)43-40(49-34)28-19-13-25(14-20-28)37-46-38(26-15-21-29(22-16-26)41-44-32-8-2-5-11-35(32)50-41)48-39(47-37)27-17-23-30(24-18-27)42-45-33-9-3-6-12-36(33)51-42/h1-24H
InChIKeyQYVFINNYZZJKPV-UHFFFAOYSA-N
XLogP10.30
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.69
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,6-bis[4-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4,6-bis[4-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (CID 22960120) is 2-[4-[4,6-bis[4-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4,6-bis[4-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4,6-bis[4-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is c1ccc2oc(-c3ccc(-c4nc(-c5ccc(-c6nc7ccccc7o6)cc5)nc(-c5ccc(-c6nc7ccccc7o6)cc5)n4)cc3)nc2c1.
What is the InChIKey of 2-[4-[4,6-bis[4-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is QYVFINNYZZJKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6O3/c1-4-10-34-31(7-1)43-40(49-34)28-19-13-25(14-20-28)37-46-38(26-15-21-29(22-16-26)41-44-32-8-2-5-11-35(32)50-41)48-39(47-37)27-17-23-30(24-18-27)42-45-33-9-3-6-12-36(33)51-42/h1-24H.
What are the key properties of 2-[4-[4,6-bis[4-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[4,6-bis[4-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 660.69 g/mol, XLogP of 10.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,6-bis[4-(1,3-benzoxazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 22960120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).