6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C26H8Cl2F6N4O4 — CID 58995898

IUPAC6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ncc(C(F)(F)F)cc1Cl)C(=O)N(c1ncc(C(F)(F)F)cc1Cl)C3=O
InChIInChI=1S/C26H8Cl2F6N4O4/c27-15-5-9(25(29,30)31)7-35-19(15)37-21(39)11-1-2-12-18-14(4-3-13(17(11)18)23(37)41)24(42)38(22(12)40)20-16(28)6-10(8-36-20)26(32,33)34/h1-8H
InChIKeyLLTFVQBFORICQV-UHFFFAOYSA-N
MW625.27 g/mol
LogP6.58
Rot. Bonds2

About 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 58995898) has the molecular formula C26H8Cl2F6N4O4 and a molecular weight of 625.27 g/mol. Its IUPAC name is 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID58995898
Molecular FormulaC26H8Cl2F6N4O4
Molecular Weight625.27 g/mol
Exact Mass623.98
IUPAC Name6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ncc(C(F)(F)F)cc1Cl)C(=O)N(c1ncc(C(F)(F)F)cc1Cl)C3=O
InChIInChI=1S/C26H8Cl2F6N4O4/c27-15-5-9(25(29,30)31)7-35-19(15)37-21(39)11-1-2-12-18-14(4-3-13(17(11)18)23(37)41)24(42)38(22(12)40)20-16(28)6-10(8-36-20)26(32,33)34/h1-8H
InChIKeyLLTFVQBFORICQV-UHFFFAOYSA-N
XLogP6.58
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.27
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 58995898) is 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ncc(C(F)(F)F)cc1Cl)C(=O)N(c1ncc(C(F)(F)F)cc1Cl)C3=O.
What is the InChIKey of 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is LLTFVQBFORICQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H8Cl2F6N4O4/c27-15-5-9(25(29,30)31)7-35-19(15)37-21(39)11-1-2-12-18-14(4-3-13(17(11)18)23(37)41)24(42)38(22(12)40)20-16(28)6-10(8-36-20)26(32,33)34/h1-8H.
What are the key properties of 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 625.27 g/mol, XLogP of 6.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 58995898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).