23-methylidene-37-(2-methylphenyl)-3-phenyl-34-(trifluoromethyl)-3,5,12,14,30,32,35,37-octazanonacyclo[19.17.0.02,14.04,13.06,11.015,20.024,29.030,38.031,36]octatriaconta-4,6,8,10,12,15,17,19,24,26,28,31,33,35-tetradecaene

C45H33F3N8 — CID 130330091

IUPAC23-methylidene-37-(2-methylphenyl)-3-phenyl-34-(trifluoromethyl)-3,5,12,14,30,32,35,37-octazanonacyclo[19.17.0.02,14.04,13.06,11.015,20.024,29.030,38.031,36]octatriaconta-4,6,8,10,12,15,17,19,24,26,28,31,33,35-tetradecaene
SMILESC=C1CC2c3ccccc3N3c4nc5ccccc5nc4N(c4ccccc4)C3C2C2N(c3ccccc3C)c3nc(C(F)(F)F)cnc3N2c2ccccc21
InChIInChI=1S/C45H33F3N8/c1-26-14-6-11-21-34(26)54-40-39(49-25-37(52-40)45(46,47)48)55-35-22-12-7-17-29(35)27(2)24-31-30-18-8-13-23-36(30)56-42-41(50-32-19-9-10-20-33(32)51-42)53(28-15-4-3-5-16-28)43(56)38(31)44(54)55/h3-23,25,31,38,43-44H,2,24H2,1H3
InChIKeyDHDGACWUIHKJTG-UHFFFAOYSA-N
MW742.81 g/mol
LogP10.81
Rot. Bonds2

About 23-methylidene-37-(2-methylphenyl)-3-phenyl-34-(trifluoromethyl)-3,5,12,14,30,32,35,37-octazanonacyclo[19.17.0.02,14.04,13.06,11.015,20.024,29.030,38.031,36]octatriaconta-4,6,8,10,12,15,17,19,24,26,28,31,33,35-tetradecaene

23-methylidene-37-(2-methylphenyl)-3-phenyl-34-(trifluoromethyl)-3,5,12,14,30,32,35,37-octazanonacyclo[19.17.0.02,14.04,13.06,11.015,20.024,29.030,38.031,36]octatriaconta-4,6,8,10,12,15,17,19,24,26,28,31,33,35-tetradecaene (PubChem CID 130330091) has the molecular formula C45H33F3N8 and a molecular weight of 742.81 g/mol. Its IUPAC name is 23-methylidene-37-(2-methylphenyl)-3-phenyl-34-(trifluoromethyl)-3,5,12,14,30,32,35,37-octazanonacyclo[19.17.0.02,14.04,13.06,11.015,20.024,29.030,38.031,36]octatriaconta-4,6,8,10,12,15,17,19,24,26,28,31,33,35-tetradecaene.

Molecular Properties

Compound Name23-methylidene-37-(2-methylphenyl)-3-phenyl-34-(trifluoromethyl)-3,5,12,14,30,32,35,37-octazanonacyclo[19.17.0.02,14.04,13.06,11.015,20.024,29.030,38.031,36]octatriaconta-4,6,8,10,12,15,17,19,24,26,28,31,33,35-tetradecaene
PubChem CID130330091
Molecular FormulaC45H33F3N8
Molecular Weight742.81 g/mol
Exact Mass742.28
IUPAC Name23-methylidene-37-(2-methylphenyl)-3-phenyl-34-(trifluoromethyl)-3,5,12,14,30,32,35,37-octazanonacyclo[19.17.0.02,14.04,13.06,11.015,20.024,29.030,38.031,36]octatriaconta-4,6,8,10,12,15,17,19,24,26,28,31,33,35-tetradecaene
SMILESC=C1CC2c3ccccc3N3c4nc5ccccc5nc4N(c4ccccc4)C3C2C2N(c3ccccc3C)c3nc(C(F)(F)F)cnc3N2c2ccccc21
InChIInChI=1S/C45H33F3N8/c1-26-14-6-11-21-34(26)54-40-39(49-25-37(52-40)45(46,47)48)55-35-22-12-7-17-29(35)27(2)24-31-30-18-8-13-23-36(30)56-42-41(50-32-19-9-10-20-33(32)51-42)53(28-15-4-3-5-16-28)43(56)38(31)44(54)55/h3-23,25,31,38,43-44H,2,24H2,1H3
InChIKeyDHDGACWUIHKJTG-UHFFFAOYSA-N
XLogP10.81
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.81
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 23-methylidene-37-(2-methylphenyl)-3-phenyl-34-(trifluoromethyl)-3,5,12,14,30,32,35,37-octazanonacyclo[19.17.0.02,14.04,13.06,11.015,20.024,29.030,38.031,36]octatriaconta-4,6,8,10,12,15,17,19,24,26,28,31,33,35-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-methylidene-37-(2-methylphenyl)-3-phenyl-34-(trifluoromethyl)-3,5,12,14,30,32,35,37-octazanonacyclo[19.17.0.02,14.04,13.06,11.015,20.024,29.030,38.031,36]octatriaconta-4,6,8,10,12,15,17,19,24,26,28,31,33,35-tetradecaene?
The IUPAC name of 23-methylidene-37-(2-methylphenyl)-3-phenyl-34-(trifluoromethyl)-3,5,12,14,30,32,35,37-octazanonacyclo[19.17.0.02,14.04,13.06,11.015,20.024,29.030,38.031,36]octatriaconta-4,6,8,10,12,15,17,19,24,26,28,31,33,35-tetradecaene (CID 130330091) is 23-methylidene-37-(2-methylphenyl)-3-phenyl-34-(trifluoromethyl)-3,5,12,14,30,32,35,37-octazanonacyclo[19.17.0.02,14.04,13.06,11.015,20.024,29.030,38.031,36]octatriaconta-4,6,8,10,12,15,17,19,24,26,28,31,33,35-tetradecaene.
What is the SMILES notation for 23-methylidene-37-(2-methylphenyl)-3-phenyl-34-(trifluoromethyl)-3,5,12,14,30,32,35,37-octazanonacyclo[19.17.0.02,14.04,13.06,11.015,20.024,29.030,38.031,36]octatriaconta-4,6,8,10,12,15,17,19,24,26,28,31,33,35-tetradecaene?
The canonical SMILES for 23-methylidene-37-(2-methylphenyl)-3-phenyl-34-(trifluoromethyl)-3,5,12,14,30,32,35,37-octazanonacyclo[19.17.0.02,14.04,13.06,11.015,20.024,29.030,38.031,36]octatriaconta-4,6,8,10,12,15,17,19,24,26,28,31,33,35-tetradecaene is C=C1CC2c3ccccc3N3c4nc5ccccc5nc4N(c4ccccc4)C3C2C2N(c3ccccc3C)c3nc(C(F)(F)F)cnc3N2c2ccccc21.
What is the InChIKey of 23-methylidene-37-(2-methylphenyl)-3-phenyl-34-(trifluoromethyl)-3,5,12,14,30,32,35,37-octazanonacyclo[19.17.0.02,14.04,13.06,11.015,20.024,29.030,38.031,36]octatriaconta-4,6,8,10,12,15,17,19,24,26,28,31,33,35-tetradecaene?
The InChIKey is DHDGACWUIHKJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33F3N8/c1-26-14-6-11-21-34(26)54-40-39(49-25-37(52-40)45(46,47)48)55-35-22-12-7-17-29(35)27(2)24-31-30-18-8-13-23-36(30)56-42-41(50-32-19-9-10-20-33(32)51-42)53(28-15-4-3-5-16-28)43(56)38(31)44(54)55/h3-23,25,31,38,43-44H,2,24H2,1H3.
What are the key properties of 23-methylidene-37-(2-methylphenyl)-3-phenyl-34-(trifluoromethyl)-3,5,12,14,30,32,35,37-octazanonacyclo[19.17.0.02,14.04,13.06,11.015,20.024,29.030,38.031,36]octatriaconta-4,6,8,10,12,15,17,19,24,26,28,31,33,35-tetradecaene?
23-methylidene-37-(2-methylphenyl)-3-phenyl-34-(trifluoromethyl)-3,5,12,14,30,32,35,37-octazanonacyclo[19.17.0.02,14.04,13.06,11.015,20.024,29.030,38.031,36]octatriaconta-4,6,8,10,12,15,17,19,24,26,28,31,33,35-tetradecaene has a molecular weight of 742.81 g/mol, XLogP of 10.81, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 23-methylidene-37-(2-methylphenyl)-3-phenyl-34-(trifluoromethyl)-3,5,12,14,30,32,35,37-octazanonacyclo[19.17.0.02,14.04,13.06,11.015,20.024,29.030,38.031,36]octatriaconta-4,6,8,10,12,15,17,19,24,26,28,31,33,35-tetradecaene is sourced from PubChem (CID 130330091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).