1-[4-(benzimidazol-1-yl)-6-[5-fluoro-6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole

C36H32FN9 — CID 130376282

IUPAC1-[4-(benzimidazol-1-yl)-6-[5-fluoro-6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole
SMILESCC1(C)c2ccc(-c3ncc(-c4nc(-n5cnc6ccccc65)nc(-n5nnc6ccccc65)n4)cc3F)cc2C(C)(C)C1(C)C
InChIInChI=1S/C36H32FN9/c1-34(2)23-16-15-21(17-24(23)35(3,4)36(34,5)6)30-25(37)18-22(19-38-30)31-40-32(45-20-39-26-11-7-9-13-28(26)45)42-33(41-31)46-29-14-10-8-12-27(29)43-44-46/h7-20H,1-6H3
InChIKeyBHEHKLSSQDAOAB-UHFFFAOYSA-N
MW609.71 g/mol
LogP7.41
Rot. Bonds4

About 1-[4-(benzimidazol-1-yl)-6-[5-fluoro-6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole

1-[4-(benzimidazol-1-yl)-6-[5-fluoro-6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole (PubChem CID 130376282) has the molecular formula C36H32FN9 and a molecular weight of 609.71 g/mol. Its IUPAC name is 1-[4-(benzimidazol-1-yl)-6-[5-fluoro-6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole.

Molecular Properties

Compound Name1-[4-(benzimidazol-1-yl)-6-[5-fluoro-6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole
PubChem CID130376282
Molecular FormulaC36H32FN9
Molecular Weight609.71 g/mol
Exact Mass609.28
IUPAC Name1-[4-(benzimidazol-1-yl)-6-[5-fluoro-6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole
SMILESCC1(C)c2ccc(-c3ncc(-c4nc(-n5cnc6ccccc65)nc(-n5nnc6ccccc65)n4)cc3F)cc2C(C)(C)C1(C)C
InChIInChI=1S/C36H32FN9/c1-34(2)23-16-15-21(17-24(23)35(3,4)36(34,5)6)30-25(37)18-22(19-38-30)31-40-32(45-20-39-26-11-7-9-13-28(26)45)42-33(41-31)46-29-14-10-8-12-27(29)43-44-46/h7-20H,1-6H3
InChIKeyBHEHKLSSQDAOAB-UHFFFAOYSA-N
XLogP7.41
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.71
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzimidazol-1-yl)-6-[5-fluoro-6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole?
The IUPAC name of 1-[4-(benzimidazol-1-yl)-6-[5-fluoro-6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole (CID 130376282) is 1-[4-(benzimidazol-1-yl)-6-[5-fluoro-6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole.
What is the SMILES notation for 1-[4-(benzimidazol-1-yl)-6-[5-fluoro-6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole?
The canonical SMILES for 1-[4-(benzimidazol-1-yl)-6-[5-fluoro-6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole is CC1(C)c2ccc(-c3ncc(-c4nc(-n5cnc6ccccc65)nc(-n5nnc6ccccc65)n4)cc3F)cc2C(C)(C)C1(C)C.
What is the InChIKey of 1-[4-(benzimidazol-1-yl)-6-[5-fluoro-6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole?
The InChIKey is BHEHKLSSQDAOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN9/c1-34(2)23-16-15-21(17-24(23)35(3,4)36(34,5)6)30-25(37)18-22(19-38-30)31-40-32(45-20-39-26-11-7-9-13-28(26)45)42-33(41-31)46-29-14-10-8-12-27(29)43-44-46/h7-20H,1-6H3.
What are the key properties of 1-[4-(benzimidazol-1-yl)-6-[5-fluoro-6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole?
1-[4-(benzimidazol-1-yl)-6-[5-fluoro-6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole has a molecular weight of 609.71 g/mol, XLogP of 7.41, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzimidazol-1-yl)-6-[5-fluoro-6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole is sourced from PubChem (CID 130376282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).