10,12-dichloro-4-methyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene

C23H15Cl2F3N4 — CID 4005864

IUPAC10,12-dichloro-4-methyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c2c1C(c1ccccc1)N1C=C(Cl)C=C(Cl)C1=N2
InChIInChI=1S/C23H15Cl2F3N4/c1-13-19-20(14-6-3-2-4-7-14)31-12-16(24)11-18(25)21(31)29-22(19)32(30-13)17-9-5-8-15(10-17)23(26,27)28/h2-12,20H,1H3
InChIKeyRNCMEERANLVRFB-UHFFFAOYSA-N
MW475.30 g/mol
LogP6.85
Rot. Bonds2

About 10,12-dichloro-4-methyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene

10,12-dichloro-4-methyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene (PubChem CID 4005864) has the molecular formula C23H15Cl2F3N4 and a molecular weight of 475.30 g/mol. Its IUPAC name is 10,12-dichloro-4-methyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene.

Molecular Properties

Compound Name10,12-dichloro-4-methyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
PubChem CID4005864
Molecular FormulaC23H15Cl2F3N4
Molecular Weight475.30 g/mol
Exact Mass474.06
IUPAC Name10,12-dichloro-4-methyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c2c1C(c1ccccc1)N1C=C(Cl)C=C(Cl)C1=N2
InChIInChI=1S/C23H15Cl2F3N4/c1-13-19-20(14-6-3-2-4-7-14)31-12-16(24)11-18(25)21(31)29-22(19)32(30-13)17-9-5-8-15(10-17)23(26,27)28/h2-12,20H,1H3
InChIKeyRNCMEERANLVRFB-UHFFFAOYSA-N
XLogP6.85
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.30
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10,12-dichloro-4-methyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,12-dichloro-4-methyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The IUPAC name of 10,12-dichloro-4-methyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene (CID 4005864) is 10,12-dichloro-4-methyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene.
What is the SMILES notation for 10,12-dichloro-4-methyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The canonical SMILES for 10,12-dichloro-4-methyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene is Cc1nn(-c2cccc(C(F)(F)F)c2)c2c1C(c1ccccc1)N1C=C(Cl)C=C(Cl)C1=N2.
What is the InChIKey of 10,12-dichloro-4-methyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The InChIKey is RNCMEERANLVRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F3N4/c1-13-19-20(14-6-3-2-4-7-14)31-12-16(24)11-18(25)21(31)29-22(19)32(30-13)17-9-5-8-15(10-17)23(26,27)28/h2-12,20H,1H3.
What are the key properties of 10,12-dichloro-4-methyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
10,12-dichloro-4-methyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene has a molecular weight of 475.30 g/mol, XLogP of 6.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12-dichloro-4-methyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene is sourced from PubChem (CID 4005864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).