5,10-bis(4-chlorophenyl)-3,3,12,12-tetrakis(trifluoromethyl)-4,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-4,7,10-triene

C24H12Cl2F12N4 — CID 12753426

IUPAC5,10-bis(4-chlorophenyl)-3,3,12,12-tetrakis(trifluoromethyl)-4,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-4,7,10-triene
SMILESFC(F)(F)C1(C(F)(F)F)N=C(c2ccc(Cl)cc2)N2C=CN3C(c4ccc(Cl)cc4)=NC(C(F)(F)F)(C(F)(F)F)C3C21
InChIInChI=1S/C24H12Cl2F12N4/c25-13-5-1-11(2-6-13)17-39-19(21(27,28)29,22(30,31)32)15-16-20(23(33,34)35,24(36,37)38)40-18(42(16)10-9-41(15)17)12-3-7-14(26)8-4-12/h1-10,15-16H
InChIKeyTZOWUTFNQMUCLO-UHFFFAOYSA-N
MW655.27 g/mol
LogP7.77
Rot. Bonds2

About 5,10-bis(4-chlorophenyl)-3,3,12,12-tetrakis(trifluoromethyl)-4,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-4,7,10-triene

5,10-bis(4-chlorophenyl)-3,3,12,12-tetrakis(trifluoromethyl)-4,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-4,7,10-triene (PubChem CID 12753426) has the molecular formula C24H12Cl2F12N4 and a molecular weight of 655.27 g/mol. Its IUPAC name is 5,10-bis(4-chlorophenyl)-3,3,12,12-tetrakis(trifluoromethyl)-4,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-4,7,10-triene.

Molecular Properties

Compound Name5,10-bis(4-chlorophenyl)-3,3,12,12-tetrakis(trifluoromethyl)-4,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-4,7,10-triene
PubChem CID12753426
Molecular FormulaC24H12Cl2F12N4
Molecular Weight655.27 g/mol
Exact Mass654.02
IUPAC Name5,10-bis(4-chlorophenyl)-3,3,12,12-tetrakis(trifluoromethyl)-4,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-4,7,10-triene
SMILESFC(F)(F)C1(C(F)(F)F)N=C(c2ccc(Cl)cc2)N2C=CN3C(c4ccc(Cl)cc4)=NC(C(F)(F)F)(C(F)(F)F)C3C21
InChIInChI=1S/C24H12Cl2F12N4/c25-13-5-1-11(2-6-13)17-39-19(21(27,28)29,22(30,31)32)15-16-20(23(33,34)35,24(36,37)38)40-18(42(16)10-9-41(15)17)12-3-7-14(26)8-4-12/h1-10,15-16H
InChIKeyTZOWUTFNQMUCLO-UHFFFAOYSA-N
XLogP7.77
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.27
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,10-bis(4-chlorophenyl)-3,3,12,12-tetrakis(trifluoromethyl)-4,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-4,7,10-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,10-bis(4-chlorophenyl)-3,3,12,12-tetrakis(trifluoromethyl)-4,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-4,7,10-triene?
The IUPAC name of 5,10-bis(4-chlorophenyl)-3,3,12,12-tetrakis(trifluoromethyl)-4,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-4,7,10-triene (CID 12753426) is 5,10-bis(4-chlorophenyl)-3,3,12,12-tetrakis(trifluoromethyl)-4,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-4,7,10-triene.
What is the SMILES notation for 5,10-bis(4-chlorophenyl)-3,3,12,12-tetrakis(trifluoromethyl)-4,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-4,7,10-triene?
The canonical SMILES for 5,10-bis(4-chlorophenyl)-3,3,12,12-tetrakis(trifluoromethyl)-4,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-4,7,10-triene is FC(F)(F)C1(C(F)(F)F)N=C(c2ccc(Cl)cc2)N2C=CN3C(c4ccc(Cl)cc4)=NC(C(F)(F)F)(C(F)(F)F)C3C21.
What is the InChIKey of 5,10-bis(4-chlorophenyl)-3,3,12,12-tetrakis(trifluoromethyl)-4,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-4,7,10-triene?
The InChIKey is TZOWUTFNQMUCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Cl2F12N4/c25-13-5-1-11(2-6-13)17-39-19(21(27,28)29,22(30,31)32)15-16-20(23(33,34)35,24(36,37)38)40-18(42(16)10-9-41(15)17)12-3-7-14(26)8-4-12/h1-10,15-16H.
What are the key properties of 5,10-bis(4-chlorophenyl)-3,3,12,12-tetrakis(trifluoromethyl)-4,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-4,7,10-triene?
5,10-bis(4-chlorophenyl)-3,3,12,12-tetrakis(trifluoromethyl)-4,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-4,7,10-triene has a molecular weight of 655.27 g/mol, XLogP of 7.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(4-chlorophenyl)-3,3,12,12-tetrakis(trifluoromethyl)-4,6,9,11-tetrazatricyclo[7.3.0.02,6]dodeca-4,7,10-triene is sourced from PubChem (CID 12753426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).