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

C24H22F6N2 — CID 162573413

IUPAC6,9,12,12,17-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
SMILESCc1cccc2c1=C1N(C)C=C3N1C1=C(C=CC(C)C=21)C(C(F)(F)F)(C(F)(F)F)C3(C)C
InChIInChI=1S/C24H22F6N2/c1-12-7-6-8-14-17-13(2)9-10-15-19(17)32-16(11-31(5)20(32)18(12)14)21(3,4)22(15,23(25,26)27)24(28,29)30/h6-11,13H,1-5H3
InChIKeyKWLCFXOVZLDNPU-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.92
Rot. Bonds

About 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

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 (PubChem CID 162573413) has the molecular formula C24H22F6N2 and a molecular weight of 452.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,9,12,12,17-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
PubChem CID162573413
Molecular FormulaC24H22F6N2
Molecular Weight452.44 g/mol
Exact Mass452.17
IUPAC Name6,9,12,12,17-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
SMILESCc1cccc2c1=C1N(C)C=C3N1C1=C(C=CC(C)C=21)C(C(F)(F)F)(C(F)(F)F)C3(C)C
InChIInChI=1S/C24H22F6N2/c1-12-7-6-8-14-17-13(2)9-10-15-19(17)32-16(11-31(5)20(32)18(12)14)21(3,4)22(15,23(25,26)27)24(28,29)30/h6-11,13H,1-5H3
InChIKeyKWLCFXOVZLDNPU-UHFFFAOYSA-N
XLogP4.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

7,7-Diethyl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine
CID 162552090
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
12,12,13,13-Tetrafluoro-6,9,17-trimethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene
CID 162573408
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
6,9,17-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
13,13-Difluoro-6,9,12,17-tetramethyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene
CID 162573452
7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine
CID 162574829
(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
7,7-diethyl-6-methylidene-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine
CID 162590687
6-ethenyl-1,7,7,8,8-pentamethyl-5-[(Z)-prop-1-enyl]-8aH-imidazo[1,2-a]pyridine
CID 144013035
5-[(6R)-4,6-dimethylcyclohexa-1,3-dien-1-yl]-3-methyl-2-(2,4,6,6-tetramethylcyclohexa-1,3-dien-1-yl)-3H-imidazo[1,5-a]pyridine
CID 170204026

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2c1=C1N(C)C=C3N1C1=C(C=CC(C)C=21)C(C(F)(F)F)(C(F)(F)F)C3(C)C.
What is the InChIKey of 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?
The InChIKey is KWLCFXOVZLDNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N2/c1-12-7-6-8-14-17-13(2)9-10-15-19(17)32-16(11-31(5)20(32)18(12)14)21(3,4)22(15,23(25,26)27)24(28,29)30/h6-11,13H,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 452.44 g/mol, XLogP of 4.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162573413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).