7,19-dimethyl-6-(trifluoromethyl)-7,19-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene

C25H17F3N2 — CID 88903629

IUPAC7,19-dimethyl-6-(trifluoromethyl)-7,19-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
SMILESCn1ccc2cc3c(ccc4c5cc6cc(C(F)(F)F)n(C)c6cc5ccc34)cc21
InChIInChI=1S/C25H17F3N2/c1-29-8-7-16-9-20-14(11-22(16)29)3-5-19-18(20)6-4-15-12-23-17(10-21(15)19)13-24(30(23)2)25(26,27)28/h3-13H,1-2H3
InChIKeyHYYVCTPQJLPWIP-UHFFFAOYSA-N
MW402.42 g/mol
LogP7.15
Rot. Bonds

About 7,19-dimethyl-6-(trifluoromethyl)-7,19-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene

7,19-dimethyl-6-(trifluoromethyl)-7,19-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene (PubChem CID 88903629) has the molecular formula C25H17F3N2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 7,19-dimethyl-6-(trifluoromethyl)-7,19-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene.

Molecular Properties

Compound Name7,19-dimethyl-6-(trifluoromethyl)-7,19-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
PubChem CID88903629
Molecular FormulaC25H17F3N2
Molecular Weight402.42 g/mol
Exact Mass402.13
IUPAC Name7,19-dimethyl-6-(trifluoromethyl)-7,19-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
SMILESCn1ccc2cc3c(ccc4c5cc6cc(C(F)(F)F)n(C)c6cc5ccc34)cc21
InChIInChI=1S/C25H17F3N2/c1-29-8-7-16-9-20-14(11-22(16)29)3-5-19-18(20)6-4-15-12-23-17(10-21(15)19)13-24(30(23)2)25(26,27)28/h3-13H,1-2H3
InChIKeyHYYVCTPQJLPWIP-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 7,19-dimethyl-6-(trifluoromethyl)-7,19-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,19-dimethyl-6-(trifluoromethyl)-7,19-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene?
The IUPAC name of 7,19-dimethyl-6-(trifluoromethyl)-7,19-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene (CID 88903629) is 7,19-dimethyl-6-(trifluoromethyl)-7,19-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene.
What is the SMILES notation for 7,19-dimethyl-6-(trifluoromethyl)-7,19-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene?
The canonical SMILES for 7,19-dimethyl-6-(trifluoromethyl)-7,19-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene is Cn1ccc2cc3c(ccc4c5cc6cc(C(F)(F)F)n(C)c6cc5ccc34)cc21.
What is the InChIKey of 7,19-dimethyl-6-(trifluoromethyl)-7,19-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene?
The InChIKey is HYYVCTPQJLPWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2/c1-29-8-7-16-9-20-14(11-22(16)29)3-5-19-18(20)6-4-15-12-23-17(10-21(15)19)13-24(30(23)2)25(26,27)28/h3-13H,1-2H3.
What are the key properties of 7,19-dimethyl-6-(trifluoromethyl)-7,19-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene?
7,19-dimethyl-6-(trifluoromethyl)-7,19-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-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 7,19-dimethyl-6-(trifluoromethyl)-7,19-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene is sourced from PubChem (CID 88903629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).