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

C20H16F4N2 — CID 162573408

IUPAC12,12,13,13-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
SMILESCc1cccc2c1=C1N(C)C=C3N1C1=C(C=CC(C)C=21)C(F)(F)C3(F)F
InChIInChI=1S/C20H16F4N2/c1-10-5-4-6-12-15-11(2)7-8-13-17(15)26-14(20(23,24)19(13,21)22)9-25(3)18(26)16(10)12/h4-9,11H,1-3H3
InChIKeyVRQYGJQLIHRPTL-UHFFFAOYSA-N
MW360.35 g/mol
LogP3.06
Rot. Bonds

About 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

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 (PubChem CID 162573408) has the molecular formula C20H16F4N2 and a molecular weight of 360.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,12,13,13-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
PubChem CID162573408
Molecular FormulaC20H16F4N2
Molecular Weight360.35 g/mol
Exact Mass360.12
IUPAC Name12,12,13,13-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
SMILESCc1cccc2c1=C1N(C)C=C3N1C1=C(C=CC(C)C=21)C(F)(F)C3(F)F
InChIInChI=1S/C20H16F4N2/c1-10-5-4-6-12-15-11(2)7-8-13-17(15)26-14(20(23,24)19(13,21)22)9-25(3)18(26)16(10)12/h4-9,11H,1-3H3
InChIKeyVRQYGJQLIHRPTL-UHFFFAOYSA-N
XLogP3.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2c1=C1N(C)C=C3N1C1=C(C=CC(C)C=21)C(F)(F)C3(F)F.
What is the InChIKey of 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?
The InChIKey is VRQYGJQLIHRPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2/c1-10-5-4-6-12-15-11(2)7-8-13-17(15)26-14(20(23,24)19(13,21)22)9-25(3)18(26)16(10)12/h4-9,11H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 360.35 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162573408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).