16,17-diisocyano-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12(21),13,15,17,19,22,24(29),25,27-pentadecaene-6,7-dicarbonitrile

C25H3F3N14 — CID 58084838

IUPAC16,17-diisocyano-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12(21),13,15,17,19,22,24(29),25,27-pentadecaene-6,7-dicarbonitrile
SMILES[C-]#[N+]c1nc2nc3c4nc5ccc(C(F)(F)F)cc5nc4c4nc5nc(C#N)c(C#N)nc5nc4c3nc2nc1[N+]#[C-]
InChIInChI=1S/C25H3F3N14/c1-31-19-20(32-2)42-24-23(41-19)39-15-13-14(34-10-5-8(25(26,27)28)3-4-9(10)33-13)16-17(18(15)40-24)38-22-21(37-16)35-11(6-29)12(7-30)36-22/h3-5H
InChIKeyLGQCNWDOCAALCA-UHFFFAOYSA-N
MW556.39 g/mol
LogP4.42
Rot. Bonds

About 16,17-diisocyano-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12(21),13,15,17,19,22,24(29),25,27-pentadecaene-6,7-dicarbonitrile

16,17-diisocyano-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12(21),13,15,17,19,22,24(29),25,27-pentadecaene-6,7-dicarbonitrile (PubChem CID 58084838) has the molecular formula C25H3F3N14 and a molecular weight of 556.39 g/mol. Its IUPAC name is 16,17-diisocyano-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12(21),13,15,17,19,22,24(29),25,27-pentadecaene-6,7-dicarbonitrile.

Molecular Properties

Compound Name16,17-diisocyano-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12(21),13,15,17,19,22,24(29),25,27-pentadecaene-6,7-dicarbonitrile
PubChem CID58084838
Molecular FormulaC25H3F3N14
Molecular Weight556.39 g/mol
Exact Mass556.06
IUPAC Name16,17-diisocyano-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12(21),13,15,17,19,22,24(29),25,27-pentadecaene-6,7-dicarbonitrile
SMILES[C-]#[N+]c1nc2nc3c4nc5ccc(C(F)(F)F)cc5nc4c4nc5nc(C#N)c(C#N)nc5nc4c3nc2nc1[N+]#[C-]
InChIInChI=1S/C25H3F3N14/c1-31-19-20(32-2)42-24-23(41-19)39-15-13-14(34-10-5-8(25(26,27)28)3-4-9(10)33-13)16-17(18(15)40-24)38-22-21(37-16)35-11(6-29)12(7-30)36-22/h3-5H
InChIKeyLGQCNWDOCAALCA-UHFFFAOYSA-N
XLogP4.42
TPSA185.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.39
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 16,17-diisocyano-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12(21),13,15,17,19,22,24(29),25,27-pentadecaene-6,7-dicarbonitrile 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 16,17-diisocyano-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12(21),13,15,17,19,22,24(29),25,27-pentadecaene-6,7-dicarbonitrile?
The IUPAC name of 16,17-diisocyano-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12(21),13,15,17,19,22,24(29),25,27-pentadecaene-6,7-dicarbonitrile (CID 58084838) is 16,17-diisocyano-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12(21),13,15,17,19,22,24(29),25,27-pentadecaene-6,7-dicarbonitrile.
What is the SMILES notation for 16,17-diisocyano-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12(21),13,15,17,19,22,24(29),25,27-pentadecaene-6,7-dicarbonitrile?
The canonical SMILES for 16,17-diisocyano-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12(21),13,15,17,19,22,24(29),25,27-pentadecaene-6,7-dicarbonitrile is [C-]#[N+]c1nc2nc3c4nc5ccc(C(F)(F)F)cc5nc4c4nc5nc(C#N)c(C#N)nc5nc4c3nc2nc1[N+]#[C-].
What is the InChIKey of 16,17-diisocyano-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12(21),13,15,17,19,22,24(29),25,27-pentadecaene-6,7-dicarbonitrile?
The InChIKey is LGQCNWDOCAALCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H3F3N14/c1-31-19-20(32-2)42-24-23(41-19)39-15-13-14(34-10-5-8(25(26,27)28)3-4-9(10)33-13)16-17(18(15)40-24)38-22-21(37-16)35-11(6-29)12(7-30)36-22/h3-5H.
What are the key properties of 16,17-diisocyano-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12(21),13,15,17,19,22,24(29),25,27-pentadecaene-6,7-dicarbonitrile?
16,17-diisocyano-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12(21),13,15,17,19,22,24(29),25,27-pentadecaene-6,7-dicarbonitrile has a molecular weight of 556.39 g/mol, XLogP of 4.42, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-diisocyano-27-(trifluoromethyl)-3,5,8,10,13,15,18,20,23,30-decazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12(21),13,15,17,19,22,24(29),25,27-pentadecaene-6,7-dicarbonitrile is sourced from PubChem (CID 58084838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).