17,18-dichloro-12-phenyl-2-(trifluoromethyl)-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-2,4,6,8,11,13,15,17,19-nonaene

C24H12Cl2F3N3 — CID 139183340

IUPAC17,18-dichloro-12-phenyl-2-(trifluoromethyl)-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-2,4,6,8,11,13,15,17,19-nonaene
SMILESFC(F)(F)c1c2c([nH]c3ccccc32)c(-c2ccccc2)c2nc3cc(Cl)c(Cl)cc3n12
InChIInChI=1S/C24H12Cl2F3N3/c25-14-10-17-18(11-15(14)26)32-22(24(27,28)29)20-13-8-4-5-9-16(13)30-21(20)19(23(32)31-17)12-6-2-1-3-7-12/h1-11,30H
InChIKeyPDIUDFKPEUZWTL-UHFFFAOYSA-N
MW470.28 g/mol
LogP8.11
Rot. Bonds1

About 17,18-dichloro-12-phenyl-2-(trifluoromethyl)-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-2,4,6,8,11,13,15,17,19-nonaene

17,18-dichloro-12-phenyl-2-(trifluoromethyl)-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-2,4,6,8,11,13,15,17,19-nonaene (PubChem CID 139183340) has the molecular formula C24H12Cl2F3N3 and a molecular weight of 470.28 g/mol. Its IUPAC name is 17,18-dichloro-12-phenyl-2-(trifluoromethyl)-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-2,4,6,8,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name17,18-dichloro-12-phenyl-2-(trifluoromethyl)-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-2,4,6,8,11,13,15,17,19-nonaene
PubChem CID139183340
Molecular FormulaC24H12Cl2F3N3
Molecular Weight470.28 g/mol
Exact Mass469.04
IUPAC Name17,18-dichloro-12-phenyl-2-(trifluoromethyl)-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-2,4,6,8,11,13,15,17,19-nonaene
SMILESFC(F)(F)c1c2c([nH]c3ccccc32)c(-c2ccccc2)c2nc3cc(Cl)c(Cl)cc3n12
InChIInChI=1S/C24H12Cl2F3N3/c25-14-10-17-18(11-15(14)26)32-22(24(27,28)29)20-13-8-4-5-9-16(13)30-21(20)19(23(32)31-17)12-6-2-1-3-7-12/h1-11,30H
InChIKeyPDIUDFKPEUZWTL-UHFFFAOYSA-N
XLogP8.11
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.28
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 17,18-dichloro-12-phenyl-2-(trifluoromethyl)-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-2,4,6,8,11,13,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,18-dichloro-12-phenyl-2-(trifluoromethyl)-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-2,4,6,8,11,13,15,17,19-nonaene?
The IUPAC name of 17,18-dichloro-12-phenyl-2-(trifluoromethyl)-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-2,4,6,8,11,13,15,17,19-nonaene (CID 139183340) is 17,18-dichloro-12-phenyl-2-(trifluoromethyl)-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-2,4,6,8,11,13,15,17,19-nonaene.
What is the SMILES notation for 17,18-dichloro-12-phenyl-2-(trifluoromethyl)-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-2,4,6,8,11,13,15,17,19-nonaene?
The canonical SMILES for 17,18-dichloro-12-phenyl-2-(trifluoromethyl)-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-2,4,6,8,11,13,15,17,19-nonaene is FC(F)(F)c1c2c([nH]c3ccccc32)c(-c2ccccc2)c2nc3cc(Cl)c(Cl)cc3n12.
What is the InChIKey of 17,18-dichloro-12-phenyl-2-(trifluoromethyl)-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-2,4,6,8,11,13,15,17,19-nonaene?
The InChIKey is PDIUDFKPEUZWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Cl2F3N3/c25-14-10-17-18(11-15(14)26)32-22(24(27,28)29)20-13-8-4-5-9-16(13)30-21(20)19(23(32)31-17)12-6-2-1-3-7-12/h1-11,30H.
What are the key properties of 17,18-dichloro-12-phenyl-2-(trifluoromethyl)-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-2,4,6,8,11,13,15,17,19-nonaene?
17,18-dichloro-12-phenyl-2-(trifluoromethyl)-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-2,4,6,8,11,13,15,17,19-nonaene has a molecular weight of 470.28 g/mol, XLogP of 8.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17,18-dichloro-12-phenyl-2-(trifluoromethyl)-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-2,4,6,8,11,13,15,17,19-nonaene is sourced from PubChem (CID 139183340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).