6,7,22,23-tetrafluoro-14,15-diisocyano-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

C20H2F4N10 — CID 58084908

IUPAC6,7,22,23-tetrafluoro-14,15-diisocyano-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(F)c(F)nc3nc1c1nc3nc(F)c(F)nc3nc21
InChIInChI=1S/C20H2F4N10/c1-25-7-3-5-6(4-8(7)26-2)10-12(30-20-18(28-10)32-14(22)16(24)34-20)11-9(5)27-17-19(29-11)33-15(23)13(21)31-17/h3-4H
InChIKeyJKYLQLNNPBOFCB-UHFFFAOYSA-N
MW458.30 g/mol
LogP4.27
Rot. Bonds

About 6,7,22,23-tetrafluoro-14,15-diisocyano-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

6,7,22,23-tetrafluoro-14,15-diisocyano-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 58084908) has the molecular formula C20H2F4N10 and a molecular weight of 458.30 g/mol. Its IUPAC name is 6,7,22,23-tetrafluoro-14,15-diisocyano-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 Name6,7,22,23-tetrafluoro-14,15-diisocyano-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 CID58084908
Molecular FormulaC20H2F4N10
Molecular Weight458.30 g/mol
Exact Mass458.04
IUPAC Name6,7,22,23-tetrafluoro-14,15-diisocyano-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(F)c(F)nc3nc1c1nc3nc(F)c(F)nc3nc21
InChIInChI=1S/C20H2F4N10/c1-25-7-3-5-6(4-8(7)26-2)10-12(30-20-18(28-10)32-14(22)16(24)34-20)11-9(5)27-17-19(29-11)33-15(23)13(21)31-17/h3-4H
InChIKeyJKYLQLNNPBOFCB-UHFFFAOYSA-N
XLogP4.27
TPSA111.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 54.27
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 6,7,22,23-tetrafluoro-14,15-diisocyano-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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Related Compounds

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
14,15-diisocyano-6,7,22,23-tetraphenoxy-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 58084848
16,17-diisocyano-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11-tetracarbonitrile
CID 171445898
6,7,22,23-tetrafluoro-14,15-dimethyl-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[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 170253088
11,16-diisocyano-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,17-tetracarbonitrile
CID 123303930
(2-fluoro-6-isocyanophenyl)-trimethylsilane
CID 22714980
6-fluoro-5-isocyano-1H-indazole
CID 59148125
4,5,10-triisocyano-9,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-11-carbonitrile
CID 140956153
10,11-diisocyano-16,17-bis(trifluoromethyl)-3,6,9,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene-4,5-dicarbonitrile
CID 59650556
1,2-difluoro-4-(2-isocyanophenyl)benzene
CID 176914767
10,11-diisocyano-9,12-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-4,5-dicarbonitrile;5,10,11-triisocyanopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene-4-carbonitrile;10,11,12-triisocyanopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene-4,5-dicarbonitrile;10,11,12-triisocyanopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-4,5,9-tricarbonitrile
CID 159077605
1-tert-butyl-4-fluoro-2-isocyanobenzene
CID 59701587

Frequently Asked Questions

What is the IUPAC name of 6,7,22,23-tetrafluoro-14,15-diisocyano-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 6,7,22,23-tetrafluoro-14,15-diisocyano-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 58084908) is 6,7,22,23-tetrafluoro-14,15-diisocyano-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 6,7,22,23-tetrafluoro-14,15-diisocyano-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 6,7,22,23-tetrafluoro-14,15-diisocyano-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(F)c(F)nc3nc1c1nc3nc(F)c(F)nc3nc21.
What is the InChIKey of 6,7,22,23-tetrafluoro-14,15-diisocyano-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 JKYLQLNNPBOFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H2F4N10/c1-25-7-3-5-6(4-8(7)26-2)10-12(30-20-18(28-10)32-14(22)16(24)34-20)11-9(5)27-17-19(29-11)33-15(23)13(21)31-17/h3-4H.
What are the key properties of 6,7,22,23-tetrafluoro-14,15-diisocyano-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?
6,7,22,23-tetrafluoro-14,15-diisocyano-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 458.30 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,22,23-tetrafluoro-14,15-diisocyano-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 58084908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).