5,7,12,14-tetrakis[4-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene

C42H20F12N2 — CID 138980814

IUPAC5,7,12,14-tetrakis[4-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
SMILESFC(F)(F)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)c3ccc4c(-c5ccc(C(F)(F)F)cc5)nc(-c5ccc(C(F)(F)F)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C42H20F12N2/c43-39(44,45)25-9-1-21(2-10-25)35-29-17-18-31-34-32(20-19-30(33(29)34)36(55-35)22-3-11-26(12-4-22)40(46,47)48)38(24-7-15-28(16-8-24)42(52,53)54)56-37(31)23-5-13-27(14-6-23)41(49,50)51/h1-20H
InChIKeyRCXITOIDKWXBMV-UHFFFAOYSA-N
MW780.61 g/mol
LogP14.12
Rot. Bonds4

About 5,7,12,14-tetrakis[4-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene

5,7,12,14-tetrakis[4-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene (PubChem CID 138980814) has the molecular formula C42H20F12N2 and a molecular weight of 780.61 g/mol. Its IUPAC name is 5,7,12,14-tetrakis[4-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene.

Molecular Properties

Compound Name5,7,12,14-tetrakis[4-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
PubChem CID138980814
Molecular FormulaC42H20F12N2
Molecular Weight780.61 g/mol
Exact Mass780.14
IUPAC Name5,7,12,14-tetrakis[4-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
SMILESFC(F)(F)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)c3ccc4c(-c5ccc(C(F)(F)F)cc5)nc(-c5ccc(C(F)(F)F)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C42H20F12N2/c43-39(44,45)25-9-1-21(2-10-25)35-29-17-18-31-34-32(20-19-30(33(29)34)36(55-35)22-3-11-26(12-4-22)40(46,47)48)38(24-7-15-28(16-8-24)42(52,53)54)56-37(31)23-5-13-27(14-6-23)41(49,50)51/h1-20H
InChIKeyRCXITOIDKWXBMV-UHFFFAOYSA-N
XLogP14.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.61
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,7,12,14-tetrakis[4-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,7,12,14-tetrakis[4-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
The IUPAC name of 5,7,12,14-tetrakis[4-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene (CID 138980814) is 5,7,12,14-tetrakis[4-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene.
What is the SMILES notation for 5,7,12,14-tetrakis[4-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
The canonical SMILES for 5,7,12,14-tetrakis[4-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene is FC(F)(F)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)c3ccc4c(-c5ccc(C(F)(F)F)cc5)nc(-c5ccc(C(F)(F)F)cc5)c5ccc2c3c54)cc1.
What is the InChIKey of 5,7,12,14-tetrakis[4-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
The InChIKey is RCXITOIDKWXBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H20F12N2/c43-39(44,45)25-9-1-21(2-10-25)35-29-17-18-31-34-32(20-19-30(33(29)34)36(55-35)22-3-11-26(12-4-22)40(46,47)48)38(24-7-15-28(16-8-24)42(52,53)54)56-37(31)23-5-13-27(14-6-23)41(49,50)51/h1-20H.
What are the key properties of 5,7,12,14-tetrakis[4-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?
5,7,12,14-tetrakis[4-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene has a molecular weight of 780.61 g/mol, XLogP of 14.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,12,14-tetrakis[4-(trifluoromethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene is sourced from PubChem (CID 138980814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).