4,9-bis(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene

C30H21F3N6 — CID 129087613

IUPAC4,9-bis(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
SMILESCc1ccc(-c2cc3n(n2)c2cc(-c4ccc(C)cc4)nn2c2cc(-c4ccc(C(F)(F)F)cc4)nn32)cc1
InChIInChI=1S/C30H21F3N6/c1-18-3-7-20(8-4-18)24-15-27-37-28(16-25(34-37)21-9-5-19(2)6-10-21)39-29(38(27)35-24)17-26(36-39)22-11-13-23(14-12-22)30(31,32)33/h3-17H,1-2H3
InChIKeyFQOXBOAJUSDDAN-UHFFFAOYSA-N
MW522.53 g/mol
LogP7.27
Rot. Bonds3

About 4,9-bis(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene

4,9-bis(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene (PubChem CID 129087613) has the molecular formula C30H21F3N6 and a molecular weight of 522.53 g/mol. Its IUPAC name is 4,9-bis(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene.

Molecular Properties

Compound Name4,9-bis(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
PubChem CID129087613
Molecular FormulaC30H21F3N6
Molecular Weight522.53 g/mol
Exact Mass522.18
IUPAC Name4,9-bis(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene
SMILESCc1ccc(-c2cc3n(n2)c2cc(-c4ccc(C)cc4)nn2c2cc(-c4ccc(C(F)(F)F)cc4)nn32)cc1
InChIInChI=1S/C30H21F3N6/c1-18-3-7-20(8-4-18)24-15-27-37-28(16-25(34-37)21-9-5-19(2)6-10-21)39-29(38(27)35-24)17-26(36-39)22-11-13-23(14-12-22)30(31,32)33/h3-17H,1-2H3
InChIKeyFQOXBOAJUSDDAN-UHFFFAOYSA-N
XLogP7.27
TPSA51.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,9-bis(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9-bis(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene?
The IUPAC name of 4,9-bis(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene (CID 129087613) is 4,9-bis(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene.
What is the SMILES notation for 4,9-bis(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene?
The canonical SMILES for 4,9-bis(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene is Cc1ccc(-c2cc3n(n2)c2cc(-c4ccc(C)cc4)nn2c2cc(-c4ccc(C(F)(F)F)cc4)nn32)cc1.
What is the InChIKey of 4,9-bis(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene?
The InChIKey is FQOXBOAJUSDDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N6/c1-18-3-7-20(8-4-18)24-15-27-37-28(16-25(34-37)21-9-5-19(2)6-10-21)39-29(38(27)35-24)17-26(36-39)22-11-13-23(14-12-22)30(31,32)33/h3-17H,1-2H3.
What are the key properties of 4,9-bis(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene?
4,9-bis(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene has a molecular weight of 522.53 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis(4-methylphenyl)-14-[4-(trifluoromethyl)phenyl]-1,5,6,10,11,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-2,4,7,9,12,14-hexaene is sourced from PubChem (CID 129087613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).