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

C24H22F6N2 — CID 162573410

IUPAC6,9,13,13,17-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
SMILESCC1=CC=C2C3C1=c1cccc(C)c1=C1N(C)C=C(N13)C(C(F)(F)F)(C(F)(F)F)C2(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)22(21(15,3)4,23(25,26)27)24(28,29)30/h6-11,19H,1-5H3
InChIKeyBRRUFVGWIWQPOT-UHFFFAOYSA-N
MW452.44 g/mol
LogP4.72
Rot. Bonds

About 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

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 (PubChem CID 162573410) has the molecular formula C24H22F6N2 and a molecular weight of 452.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6,9,13,13,17-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
PubChem CID162573410
Molecular FormulaC24H22F6N2
Molecular Weight452.44 g/mol
Exact Mass452.17
IUPAC Name6,9,13,13,17-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
SMILESCC1=CC=C2C3C1=c1cccc(C)c1=C1N(C)C=C(N13)C(C(F)(F)F)(C(F)(F)F)C2(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)22(21(15,3)4,23(25,26)27)24(28,29)30/h6-11,19H,1-5H3
InChIKeyBRRUFVGWIWQPOT-UHFFFAOYSA-N
XLogP4.72
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 ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 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
6,9,12,12,17-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
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
(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 6,9,13,13,17-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC=C2C3C1=c1cccc(C)c1=C1N(C)C=C(N13)C(C(F)(F)F)(C(F)(F)F)C2(C)C.
What is the InChIKey of 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?
The InChIKey is BRRUFVGWIWQPOT-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)22(21(15,3)4,23(25,26)27)24(28,29)30/h6-11,19H,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 452.44 g/mol, XLogP of 4.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162573410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).