2-(2,6-dimethyl-3-pyridinyl)-4-[3-[4-(2,6-dimethyl-3-pyridinyl)-6-methyl-1,3,5-triazin-2-yl]-6,8-bis(trifluoromethyl)pyren-1-yl]-6-methyl-1,3,5-triazine

C40H28F6N8 — CID 90296000

IUPAC2-(2,6-dimethyl-3-pyridinyl)-4-[3-[4-(2,6-dimethyl-3-pyridinyl)-6-methyl-1,3,5-triazin-2-yl]-6,8-bis(trifluoromethyl)pyren-1-yl]-6-methyl-1,3,5-triazine
SMILESCc1ccc(-c2nc(C)nc(-c3cc(-c4nc(C)nc(-c5ccc(C)nc5C)n4)c4ccc5c(C(F)(F)F)cc(C(F)(F)F)c6ccc3c4c65)n2)c(C)n1
InChIInChI=1S/C40H28F6N8/c1-17-7-9-23(19(3)47-17)35-49-21(5)51-37(53-35)29-15-30(38-52-22(6)50-36(54-38)24-10-8-18(2)48-20(24)4)26-12-14-28-32(40(44,45)46)16-31(39(41,42)43)27-13-11-25(29)33(26)34(27)28/h7-16H,1-6H3
InChIKeyTWPWLGWFZMTHNI-UHFFFAOYSA-N
MW734.71 g/mol
LogP10.30
Rot. Bonds4

About 2-(2,6-dimethyl-3-pyridinyl)-4-[3-[4-(2,6-dimethyl-3-pyridinyl)-6-methyl-1,3,5-triazin-2-yl]-6,8-bis(trifluoromethyl)pyren-1-yl]-6-methyl-1,3,5-triazine

2-(2,6-dimethyl-3-pyridinyl)-4-[3-[4-(2,6-dimethyl-3-pyridinyl)-6-methyl-1,3,5-triazin-2-yl]-6,8-bis(trifluoromethyl)pyren-1-yl]-6-methyl-1,3,5-triazine (PubChem CID 90296000) has the molecular formula C40H28F6N8 and a molecular weight of 734.71 g/mol. Its IUPAC name is 2-(2,6-dimethyl-3-pyridinyl)-4-[3-[4-(2,6-dimethyl-3-pyridinyl)-6-methyl-1,3,5-triazin-2-yl]-6,8-bis(trifluoromethyl)pyren-1-yl]-6-methyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(2,6-dimethyl-3-pyridinyl)-4-[3-[4-(2,6-dimethyl-3-pyridinyl)-6-methyl-1,3,5-triazin-2-yl]-6,8-bis(trifluoromethyl)pyren-1-yl]-6-methyl-1,3,5-triazine
PubChem CID90296000
Molecular FormulaC40H28F6N8
Molecular Weight734.71 g/mol
Exact Mass734.23
IUPAC Name2-(2,6-dimethyl-3-pyridinyl)-4-[3-[4-(2,6-dimethyl-3-pyridinyl)-6-methyl-1,3,5-triazin-2-yl]-6,8-bis(trifluoromethyl)pyren-1-yl]-6-methyl-1,3,5-triazine
SMILESCc1ccc(-c2nc(C)nc(-c3cc(-c4nc(C)nc(-c5ccc(C)nc5C)n4)c4ccc5c(C(F)(F)F)cc(C(F)(F)F)c6ccc3c4c65)n2)c(C)n1
InChIInChI=1S/C40H28F6N8/c1-17-7-9-23(19(3)47-17)35-49-21(5)51-37(53-35)29-15-30(38-52-22(6)50-36(54-38)24-10-8-18(2)48-20(24)4)26-12-14-28-32(40(44,45)46)16-31(39(41,42)43)27-13-11-25(29)33(26)34(27)28/h7-16H,1-6H3
InChIKeyTWPWLGWFZMTHNI-UHFFFAOYSA-N
XLogP10.30
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.71
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-3-pyridinyl)-4-[3-[4-(2,6-dimethyl-3-pyridinyl)-6-methyl-1,3,5-triazin-2-yl]-6,8-bis(trifluoromethyl)pyren-1-yl]-6-methyl-1,3,5-triazine?
The IUPAC name of 2-(2,6-dimethyl-3-pyridinyl)-4-[3-[4-(2,6-dimethyl-3-pyridinyl)-6-methyl-1,3,5-triazin-2-yl]-6,8-bis(trifluoromethyl)pyren-1-yl]-6-methyl-1,3,5-triazine (CID 90296000) is 2-(2,6-dimethyl-3-pyridinyl)-4-[3-[4-(2,6-dimethyl-3-pyridinyl)-6-methyl-1,3,5-triazin-2-yl]-6,8-bis(trifluoromethyl)pyren-1-yl]-6-methyl-1,3,5-triazine.
What is the SMILES notation for 2-(2,6-dimethyl-3-pyridinyl)-4-[3-[4-(2,6-dimethyl-3-pyridinyl)-6-methyl-1,3,5-triazin-2-yl]-6,8-bis(trifluoromethyl)pyren-1-yl]-6-methyl-1,3,5-triazine?
The canonical SMILES for 2-(2,6-dimethyl-3-pyridinyl)-4-[3-[4-(2,6-dimethyl-3-pyridinyl)-6-methyl-1,3,5-triazin-2-yl]-6,8-bis(trifluoromethyl)pyren-1-yl]-6-methyl-1,3,5-triazine is Cc1ccc(-c2nc(C)nc(-c3cc(-c4nc(C)nc(-c5ccc(C)nc5C)n4)c4ccc5c(C(F)(F)F)cc(C(F)(F)F)c6ccc3c4c65)n2)c(C)n1.
What is the InChIKey of 2-(2,6-dimethyl-3-pyridinyl)-4-[3-[4-(2,6-dimethyl-3-pyridinyl)-6-methyl-1,3,5-triazin-2-yl]-6,8-bis(trifluoromethyl)pyren-1-yl]-6-methyl-1,3,5-triazine?
The InChIKey is TWPWLGWFZMTHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28F6N8/c1-17-7-9-23(19(3)47-17)35-49-21(5)51-37(53-35)29-15-30(38-52-22(6)50-36(54-38)24-10-8-18(2)48-20(24)4)26-12-14-28-32(40(44,45)46)16-31(39(41,42)43)27-13-11-25(29)33(26)34(27)28/h7-16H,1-6H3.
What are the key properties of 2-(2,6-dimethyl-3-pyridinyl)-4-[3-[4-(2,6-dimethyl-3-pyridinyl)-6-methyl-1,3,5-triazin-2-yl]-6,8-bis(trifluoromethyl)pyren-1-yl]-6-methyl-1,3,5-triazine?
2-(2,6-dimethyl-3-pyridinyl)-4-[3-[4-(2,6-dimethyl-3-pyridinyl)-6-methyl-1,3,5-triazin-2-yl]-6,8-bis(trifluoromethyl)pyren-1-yl]-6-methyl-1,3,5-triazine has a molecular weight of 734.71 g/mol, XLogP of 10.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-3-pyridinyl)-4-[3-[4-(2,6-dimethyl-3-pyridinyl)-6-methyl-1,3,5-triazin-2-yl]-6,8-bis(trifluoromethyl)pyren-1-yl]-6-methyl-1,3,5-triazine is sourced from PubChem (CID 90296000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).