6,9,17-trimethyl-12,12,13,13-tetrakis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene

C24H16F12N2 — CID 162573415

IUPAC6,9,17-trimethyl-12,12,13,13-tetrakis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene
SMILESCC1=CC=C2C3C1=c1cccc(C)c1=C1N(C)C=C(N13)C(C(F)(F)F)(C(F)(F)F)C2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H16F12N2/c1-10-5-4-6-12-15-11(2)7-8-13-17(15)38-14(9-37(3)18(38)16(10)12)20(23(31,32)33,24(34,35)36)19(13,21(25,26)27)22(28,29)30/h4-9,17H,1-3H3
InChIKeyFDRMMHXRZQOVGO-UHFFFAOYSA-N
MW560.38 g/mol
LogP5.80
Rot. Bonds

About 6,9,17-trimethyl-12,12,13,13-tetrakis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene

6,9,17-trimethyl-12,12,13,13-tetrakis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene (PubChem CID 162573415) has the molecular formula C24H16F12N2 and a molecular weight of 560.38 g/mol. Its IUPAC name is 6,9,17-trimethyl-12,12,13,13-tetrakis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene.

Molecular Properties

Compound Name6,9,17-trimethyl-12,12,13,13-tetrakis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene
PubChem CID162573415
Molecular FormulaC24H16F12N2
Molecular Weight560.38 g/mol
Exact Mass560.11
IUPAC Name6,9,17-trimethyl-12,12,13,13-tetrakis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene
SMILESCC1=CC=C2C3C1=c1cccc(C)c1=C1N(C)C=C(N13)C(C(F)(F)F)(C(F)(F)F)C2(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H16F12N2/c1-10-5-4-6-12-15-11(2)7-8-13-17(15)38-14(9-37(3)18(38)16(10)12)20(23(31,32)33,24(34,35)36)19(13,21(25,26)27)22(28,29)30/h4-9,17H,1-3H3
InChIKeyFDRMMHXRZQOVGO-UHFFFAOYSA-N
XLogP5.80
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.38
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,9,17-trimethyl-12,12,13,13-tetrakis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene with MolForge

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Related Compounds

13,13-Difluoro-6,9,12,12,17-pentamethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene
CID 162573406
6,9,13,13,17-Pentamethyl-12,12-bis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene
CID 162573410
6,9,12,12,17-Pentamethyl-13,13-bis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene
CID 162573413
(6S)-8,11',24'-trifluoro-3,5',18'-tris(trifluoromethyl)spiro[6aH-pyrido[2,1-a]isoindole-6,8'-7,20-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1,3,5,9,11,14,16,18,22,24-decaene]
CID 162578800

Frequently Asked Questions

What is the IUPAC name of 6,9,17-trimethyl-12,12,13,13-tetrakis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene?
The IUPAC name of 6,9,17-trimethyl-12,12,13,13-tetrakis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene (CID 162573415) is 6,9,17-trimethyl-12,12,13,13-tetrakis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene.
What is the SMILES notation for 6,9,17-trimethyl-12,12,13,13-tetrakis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene?
The canonical SMILES for 6,9,17-trimethyl-12,12,13,13-tetrakis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene is CC1=CC=C2C3C1=c1cccc(C)c1=C1N(C)C=C(N13)C(C(F)(F)F)(C(F)(F)F)C2(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 6,9,17-trimethyl-12,12,13,13-tetrakis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene?
The InChIKey is FDRMMHXRZQOVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F12N2/c1-10-5-4-6-12-15-11(2)7-8-13-17(15)38-14(9-37(3)18(38)16(10)12)20(23(31,32)33,24(34,35)36)19(13,21(25,26)27)22(28,29)30/h4-9,17H,1-3H3.
What are the key properties of 6,9,17-trimethyl-12,12,13,13-tetrakis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene?
6,9,17-trimethyl-12,12,13,13-tetrakis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene has a molecular weight of 560.38 g/mol, XLogP of 5.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9,17-trimethyl-12,12,13,13-tetrakis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14,16-heptaene is sourced from PubChem (CID 162573415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).