6-(trifluoromethyl)-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene

C38H20F6N6 — CID 139192824

IUPAC6-(trifluoromethyl)-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene
SMILESFC(F)(F)c1ccc2c(c1)nc1ccc3ccc4cccnc4c3n12.FC(F)(F)c1ccc2c(c1)nc1ccc3ccc4cccnc4c3n12
InChIInChI=1S/2C19H10F3N3/c2*20-19(21,22)13-6-7-15-14(10-13)24-16-8-5-12-4-3-11-2-1-9-23-17(11)18(12)25(15)16/h2*1-10H
InChIKeyZUNSXIXLDONPAT-UHFFFAOYSA-N
MW674.61 g/mol
LogP10.42
Rot. Bonds

About 6-(trifluoromethyl)-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene

6-(trifluoromethyl)-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene (PubChem CID 139192824) has the molecular formula C38H20F6N6 and a molecular weight of 674.61 g/mol. Its IUPAC name is 6-(trifluoromethyl)-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene.

Molecular Properties

Compound Name6-(trifluoromethyl)-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene
PubChem CID139192824
Molecular FormulaC38H20F6N6
Molecular Weight674.61 g/mol
Exact Mass674.17
IUPAC Name6-(trifluoromethyl)-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene
SMILESFC(F)(F)c1ccc2c(c1)nc1ccc3ccc4cccnc4c3n12.FC(F)(F)c1ccc2c(c1)nc1ccc3ccc4cccnc4c3n12
InChIInChI=1S/2C19H10F3N3/c2*20-19(21,22)13-6-7-15-14(10-13)24-16-8-5-12-4-3-11-2-1-9-23-17(11)18(12)25(15)16/h2*1-10H
InChIKeyZUNSXIXLDONPAT-UHFFFAOYSA-N
XLogP10.42
TPSA60.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.61
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(trifluoromethyl)-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene with MolForge

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Related Compounds

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7,12-Bis(4-benzylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
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CID 11633069

Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene?
The IUPAC name of 6-(trifluoromethyl)-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene (CID 139192824) is 6-(trifluoromethyl)-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene.
What is the SMILES notation for 6-(trifluoromethyl)-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene?
The canonical SMILES for 6-(trifluoromethyl)-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene is FC(F)(F)c1ccc2c(c1)nc1ccc3ccc4cccnc4c3n12.FC(F)(F)c1ccc2c(c1)nc1ccc3ccc4cccnc4c3n12.
What is the InChIKey of 6-(trifluoromethyl)-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene?
The InChIKey is ZUNSXIXLDONPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H10F3N3/c2*20-19(21,22)13-6-7-15-14(10-13)24-16-8-5-12-4-3-11-2-1-9-23-17(11)18(12)25(15)16/h2*1-10H.
What are the key properties of 6-(trifluoromethyl)-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene?
6-(trifluoromethyl)-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene has a molecular weight of 674.61 g/mol, XLogP of 10.42, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene is sourced from PubChem (CID 139192824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).