2-[8-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-3,6-dicyclohexylpyren-1-yl]-4,6-bis(trifluoromethyl)-1,3,5-triazine

C38H28F12N6 — CID 90293295

IUPAC2-[8-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-3,6-dicyclohexylpyren-1-yl]-4,6-bis(trifluoromethyl)-1,3,5-triazine
SMILESFC(F)(F)c1nc(-c2cc(C3CCCCC3)c3ccc4c(C5CCCCC5)cc(-c5nc(C(F)(F)F)nc(C(F)(F)F)n5)c5ccc2c3c54)nc(C(F)(F)F)n1
InChIInChI=1S/C38H28F12N6/c39-35(40,41)31-51-29(52-32(55-31)36(42,43)44)25-15-23(17-7-3-1-4-8-17)19-11-12-20-24(18-9-5-2-6-10-18)16-26(22-14-13-21(25)27(19)28(20)22)30-53-33(37(45,46)47)56-34(54-30)38(48,49)50/h11-18H,1-10H2
InChIKeyABXRADHLZUGQNL-UHFFFAOYSA-N
MW796.66 g/mol
LogP12.46
Rot. Bonds4

About 2-[8-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-3,6-dicyclohexylpyren-1-yl]-4,6-bis(trifluoromethyl)-1,3,5-triazine

2-[8-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-3,6-dicyclohexylpyren-1-yl]-4,6-bis(trifluoromethyl)-1,3,5-triazine (PubChem CID 90293295) has the molecular formula C38H28F12N6 and a molecular weight of 796.66 g/mol. Its IUPAC name is 2-[8-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-3,6-dicyclohexylpyren-1-yl]-4,6-bis(trifluoromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[8-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-3,6-dicyclohexylpyren-1-yl]-4,6-bis(trifluoromethyl)-1,3,5-triazine
PubChem CID90293295
Molecular FormulaC38H28F12N6
Molecular Weight796.66 g/mol
Exact Mass796.22
IUPAC Name2-[8-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-3,6-dicyclohexylpyren-1-yl]-4,6-bis(trifluoromethyl)-1,3,5-triazine
SMILESFC(F)(F)c1nc(-c2cc(C3CCCCC3)c3ccc4c(C5CCCCC5)cc(-c5nc(C(F)(F)F)nc(C(F)(F)F)n5)c5ccc2c3c54)nc(C(F)(F)F)n1
InChIInChI=1S/C38H28F12N6/c39-35(40,41)31-51-29(52-32(55-31)36(42,43)44)25-15-23(17-7-3-1-4-8-17)19-11-12-20-24(18-9-5-2-6-10-18)16-26(22-14-13-21(25)27(19)28(20)22)30-53-33(37(45,46)47)56-34(54-30)38(48,49)50/h11-18H,1-10H2
InChIKeyABXRADHLZUGQNL-UHFFFAOYSA-N
XLogP12.46
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.66
LogP ≤ 512.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[8-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-3,6-dicyclohexylpyren-1-yl]-4,6-bis(trifluoromethyl)-1,3,5-triazine?
The IUPAC name of 2-[8-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-3,6-dicyclohexylpyren-1-yl]-4,6-bis(trifluoromethyl)-1,3,5-triazine (CID 90293295) is 2-[8-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-3,6-dicyclohexylpyren-1-yl]-4,6-bis(trifluoromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-[8-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-3,6-dicyclohexylpyren-1-yl]-4,6-bis(trifluoromethyl)-1,3,5-triazine?
The canonical SMILES for 2-[8-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-3,6-dicyclohexylpyren-1-yl]-4,6-bis(trifluoromethyl)-1,3,5-triazine is FC(F)(F)c1nc(-c2cc(C3CCCCC3)c3ccc4c(C5CCCCC5)cc(-c5nc(C(F)(F)F)nc(C(F)(F)F)n5)c5ccc2c3c54)nc(C(F)(F)F)n1.
What is the InChIKey of 2-[8-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-3,6-dicyclohexylpyren-1-yl]-4,6-bis(trifluoromethyl)-1,3,5-triazine?
The InChIKey is ABXRADHLZUGQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28F12N6/c39-35(40,41)31-51-29(52-32(55-31)36(42,43)44)25-15-23(17-7-3-1-4-8-17)19-11-12-20-24(18-9-5-2-6-10-18)16-26(22-14-13-21(25)27(19)28(20)22)30-53-33(37(45,46)47)56-34(54-30)38(48,49)50/h11-18H,1-10H2.
What are the key properties of 2-[8-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-3,6-dicyclohexylpyren-1-yl]-4,6-bis(trifluoromethyl)-1,3,5-triazine?
2-[8-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-3,6-dicyclohexylpyren-1-yl]-4,6-bis(trifluoromethyl)-1,3,5-triazine has a molecular weight of 796.66 g/mol, XLogP of 12.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-3,6-dicyclohexylpyren-1-yl]-4,6-bis(trifluoromethyl)-1,3,5-triazine is sourced from PubChem (CID 90293295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).