14,15-diisocyano-6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

C24H2F12N10 — CID 58084832

IUPAC14,15-diisocyano-6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
SMILES[C-]#[N+]c1cc2c(cc1[N+]#[C-])c1nc3nc(C(F)(F)F)c(C(F)(F)F)nc3nc1c1nc3nc(C(F)(F)F)c(C(F)(F)F)nc3nc21
InChIInChI=1S/C24H2F12N10/c1-37-7-3-5-6(4-8(7)38-2)10-12(42-20-18(40-10)44-14(22(28,29)30)16(46-20)24(34,35)36)11-9(5)39-17-19(41-11)45-15(23(31,32)33)13(43-17)21(25,26)27/h3-4H
InChIKeyFVPDDFBGNVTAAU-UHFFFAOYSA-N
MW658.33 g/mol
LogP7.79
Rot. Bonds

About 14,15-diisocyano-6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

14,15-diisocyano-6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (PubChem CID 58084832) has the molecular formula C24H2F12N10 and a molecular weight of 658.33 g/mol. Its IUPAC name is 14,15-diisocyano-6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.

Molecular Properties

Compound Name14,15-diisocyano-6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
PubChem CID58084832
Molecular FormulaC24H2F12N10
Molecular Weight658.33 g/mol
Exact Mass658.03
IUPAC Name14,15-diisocyano-6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
SMILES[C-]#[N+]c1cc2c(cc1[N+]#[C-])c1nc3nc(C(F)(F)F)c(C(F)(F)F)nc3nc1c1nc3nc(C(F)(F)F)c(C(F)(F)F)nc3nc21
InChIInChI=1S/C24H2F12N10/c1-37-7-3-5-6(4-8(7)38-2)10-12(42-20-18(40-10)44-14(22(28,29)30)16(46-20)24(34,35)36)11-9(5)39-17-19(41-11)45-15(23(31,32)33)13(43-17)21(25,26)27/h3-4H
InChIKeyFVPDDFBGNVTAAU-UHFFFAOYSA-N
XLogP7.79
TPSA111.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.33
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 14,15-diisocyano-6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,15-diisocyano-6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The IUPAC name of 14,15-diisocyano-6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (CID 58084832) is 14,15-diisocyano-6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.
What is the SMILES notation for 14,15-diisocyano-6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The canonical SMILES for 14,15-diisocyano-6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is [C-]#[N+]c1cc2c(cc1[N+]#[C-])c1nc3nc(C(F)(F)F)c(C(F)(F)F)nc3nc1c1nc3nc(C(F)(F)F)c(C(F)(F)F)nc3nc21.
What is the InChIKey of 14,15-diisocyano-6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
The InChIKey is FVPDDFBGNVTAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H2F12N10/c1-37-7-3-5-6(4-8(7)38-2)10-12(42-20-18(40-10)44-14(22(28,29)30)16(46-20)24(34,35)36)11-9(5)39-17-19(41-11)45-15(23(31,32)33)13(43-17)21(25,26)27/h3-4H.
What are the key properties of 14,15-diisocyano-6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?
14,15-diisocyano-6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene has a molecular weight of 658.33 g/mol, XLogP of 7.79, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14,15-diisocyano-6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is sourced from PubChem (CID 58084832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).