5,17-dimethyl-6-(trifluoromethyl)-5,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene

C25H17F3N2 — CID 88903646

IUPAC5,17-dimethyl-6-(trifluoromethyl)-5,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
SMILESCn1ccc2cc3ccc4c5cc6c(cc(C(F)(F)F)n6C)cc5ccc4c3cc21
InChIInChI=1S/C25H17F3N2/c1-29-8-7-16-9-14-3-5-19-18(20(14)12-22(16)29)6-4-15-10-17-11-24(25(26,27)28)30(2)23(17)13-21(15)19/h3-13H,1-2H3
InChIKeySBBCGCCUKXVMEU-UHFFFAOYSA-N
MW402.42 g/mol
LogP7.15
Rot. Bonds

About 5,17-dimethyl-6-(trifluoromethyl)-5,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene

5,17-dimethyl-6-(trifluoromethyl)-5,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene (PubChem CID 88903646) has the molecular formula C25H17F3N2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 5,17-dimethyl-6-(trifluoromethyl)-5,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene.

Molecular Properties

Compound Name5,17-dimethyl-6-(trifluoromethyl)-5,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
PubChem CID88903646
Molecular FormulaC25H17F3N2
Molecular Weight402.42 g/mol
Exact Mass402.13
IUPAC Name5,17-dimethyl-6-(trifluoromethyl)-5,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
SMILESCn1ccc2cc3ccc4c5cc6c(cc(C(F)(F)F)n6C)cc5ccc4c3cc21
InChIInChI=1S/C25H17F3N2/c1-29-8-7-16-9-14-3-5-19-18(20(14)12-22(16)29)6-4-15-10-17-11-24(25(26,27)28)30(2)23(17)13-21(15)19/h3-13H,1-2H3
InChIKeySBBCGCCUKXVMEU-UHFFFAOYSA-N
XLogP7.15
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,17-dimethyl-6-(trifluoromethyl)-5,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,17-dimethyl-6-(trifluoromethyl)-5,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene?
The IUPAC name of 5,17-dimethyl-6-(trifluoromethyl)-5,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene (CID 88903646) is 5,17-dimethyl-6-(trifluoromethyl)-5,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene.
What is the SMILES notation for 5,17-dimethyl-6-(trifluoromethyl)-5,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene?
The canonical SMILES for 5,17-dimethyl-6-(trifluoromethyl)-5,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene is Cn1ccc2cc3ccc4c5cc6c(cc(C(F)(F)F)n6C)cc5ccc4c3cc21.
What is the InChIKey of 5,17-dimethyl-6-(trifluoromethyl)-5,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene?
The InChIKey is SBBCGCCUKXVMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2/c1-29-8-7-16-9-14-3-5-19-18(20(14)12-22(16)29)6-4-15-10-17-11-24(25(26,27)28)30(2)23(17)13-21(15)19/h3-13H,1-2H3.
What are the key properties of 5,17-dimethyl-6-(trifluoromethyl)-5,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene?
5,17-dimethyl-6-(trifluoromethyl)-5,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene has a molecular weight of 402.42 g/mol, XLogP of 7.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-dimethyl-6-(trifluoromethyl)-5,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene is sourced from PubChem (CID 88903646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).