24-(2-methylpropyl)-6-(trifluoromethyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene

C30H21F3N2 — CID 170233039

IUPAC24-(2-methylpropyl)-6-(trifluoromethyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
SMILESCC(C)Cc1c2ccccc2cc2c3nccc4ccc5c6c(C(F)(F)F)cccc6n(c12)c5c43
InChIInChI=1S/C30H21F3N2/c1-16(2)14-21-19-7-4-3-6-18(19)15-22-27-25-17(12-13-34-27)10-11-20-26-23(30(31,32)33)8-5-9-24(26)35(28(21)22)29(20)25/h3-13,15-16H,14H2,1-2H3
InChIKeyKJFKOLKTYVTNCP-UHFFFAOYSA-N
MW466.51 g/mol
LogP8.76
Rot. Bonds2

About 24-(2-methylpropyl)-6-(trifluoromethyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene

24-(2-methylpropyl)-6-(trifluoromethyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene (PubChem CID 170233039) has the molecular formula C30H21F3N2 and a molecular weight of 466.51 g/mol. Its IUPAC name is 24-(2-methylpropyl)-6-(trifluoromethyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene.

Molecular Properties

Compound Name24-(2-methylpropyl)-6-(trifluoromethyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
PubChem CID170233039
Molecular FormulaC30H21F3N2
Molecular Weight466.51 g/mol
Exact Mass466.17
IUPAC Name24-(2-methylpropyl)-6-(trifluoromethyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
SMILESCC(C)Cc1c2ccccc2cc2c3nccc4ccc5c6c(C(F)(F)F)cccc6n(c12)c5c43
InChIInChI=1S/C30H21F3N2/c1-16(2)14-21-19-7-4-3-6-18(19)15-22-27-25-17(12-13-34-27)10-11-20-26-23(30(31,32)33)8-5-9-24(26)35(28(21)22)29(20)25/h3-13,15-16H,14H2,1-2H3
InChIKeyKJFKOLKTYVTNCP-UHFFFAOYSA-N
XLogP8.76
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 24-(2-methylpropyl)-6-(trifluoromethyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 24-(2-methylpropyl)-6-(trifluoromethyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene?
The IUPAC name of 24-(2-methylpropyl)-6-(trifluoromethyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene (CID 170233039) is 24-(2-methylpropyl)-6-(trifluoromethyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene.
What is the SMILES notation for 24-(2-methylpropyl)-6-(trifluoromethyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene?
The canonical SMILES for 24-(2-methylpropyl)-6-(trifluoromethyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene is CC(C)Cc1c2ccccc2cc2c3nccc4ccc5c6c(C(F)(F)F)cccc6n(c12)c5c43.
What is the InChIKey of 24-(2-methylpropyl)-6-(trifluoromethyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene?
The InChIKey is KJFKOLKTYVTNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N2/c1-16(2)14-21-19-7-4-3-6-18(19)15-22-27-25-17(12-13-34-27)10-11-20-26-23(30(31,32)33)8-5-9-24(26)35(28(21)22)29(20)25/h3-13,15-16H,14H2,1-2H3.
What are the key properties of 24-(2-methylpropyl)-6-(trifluoromethyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene?
24-(2-methylpropyl)-6-(trifluoromethyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene has a molecular weight of 466.51 g/mol, XLogP of 8.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 24-(2-methylpropyl)-6-(trifluoromethyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene is sourced from PubChem (CID 170233039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).