3-[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene

C35H27F2N5 — CID 126722824

IUPAC3-[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene
SMILESC=C/C(F)=C\C=C(/C)c1nc(-c2ccc(F)cc2)nc(-n2c3ccccc3c3cn4c(c32)C(C)(C)c2ccccc2-4)n1
InChIInChI=1S/C35H27F2N5/c1-5-23(36)17-14-21(2)32-38-33(22-15-18-24(37)19-16-22)40-34(39-32)42-28-12-8-6-10-25(28)26-20-41-29-13-9-7-11-27(29)35(3,4)31(41)30(26)42/h5-20H,1H2,2-4H3/b21-14+,23-17+
InChIKeyWMIQAAYKUNUPHA-AKROKQHZSA-N
MW555.63 g/mol
LogP8.65
Rot. Bonds5

About 3-[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene

3-[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene (PubChem CID 126722824) has the molecular formula C35H27F2N5 and a molecular weight of 555.63 g/mol. Its IUPAC name is 3-[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene.

Molecular Properties

Compound Name3-[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene
PubChem CID126722824
Molecular FormulaC35H27F2N5
Molecular Weight555.63 g/mol
Exact Mass555.22
IUPAC Name3-[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene
SMILESC=C/C(F)=C\C=C(/C)c1nc(-c2ccc(F)cc2)nc(-n2c3ccccc3c3cn4c(c32)C(C)(C)c2ccccc2-4)n1
InChIInChI=1S/C35H27F2N5/c1-5-23(36)17-14-21(2)32-38-33(22-15-18-24(37)19-16-22)40-34(39-32)42-28-12-8-6-10-25(28)26-20-41-29-13-9-7-11-27(29)35(3,4)31(41)30(26)42/h5-20H,1H2,2-4H3/b21-14+,23-17+
InChIKeyWMIQAAYKUNUPHA-AKROKQHZSA-N
XLogP8.65
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene?
The IUPAC name of 3-[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene (CID 126722824) is 3-[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene.
What is the SMILES notation for 3-[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene?
The canonical SMILES for 3-[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene is C=C/C(F)=C\C=C(/C)c1nc(-c2ccc(F)cc2)nc(-n2c3ccccc3c3cn4c(c32)C(C)(C)c2ccccc2-4)n1.
What is the InChIKey of 3-[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene?
The InChIKey is WMIQAAYKUNUPHA-AKROKQHZSA-N. The full InChI is InChI=1S/C35H27F2N5/c1-5-23(36)17-14-21(2)32-38-33(22-15-18-24(37)19-16-22)40-34(39-32)42-28-12-8-6-10-25(28)26-20-41-29-13-9-7-11-27(29)35(3,4)31(41)30(26)42/h5-20H,1H2,2-4H3/b21-14+,23-17+.
What are the key properties of 3-[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene?
3-[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene has a molecular weight of 555.63 g/mol, XLogP of 8.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2E,4E)-5-fluorohepta-2,4,6-trien-2-yl]-6-(4-fluorophenyl)-1,3,5-triazin-2-yl]-19,19-dimethyl-3,12-diazapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1,4,6,8,10,13,15,17-octaene is sourced from PubChem (CID 126722824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).