10,11-difluoro-6,15-diisocyano-3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene-4,17-dicarbonitrile

C16F2N10 — CID 123550157

IUPAC10,11-difluoro-6,15-diisocyano-3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene-4,17-dicarbonitrile
SMILES[C-]#[N+]c1nc(C#N)nc2c3nc(C#N)nc([N+]#[C-])c3c3nc(F)c(F)nc3c12
InChIInChI=1S/C16F2N10/c1-21-15-7-9(23-5(3-19)25-15)10-8(16(22-2)26-6(4-20)24-10)12-11(7)27-13(17)14(18)28-12
InChIKeySEPINVHPZWJIOJ-UHFFFAOYSA-N
MW370.24 g/mol
LogP2.64
Rot. Bonds

About 10,11-difluoro-6,15-diisocyano-3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene-4,17-dicarbonitrile

10,11-difluoro-6,15-diisocyano-3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene-4,17-dicarbonitrile (PubChem CID 123550157) has the molecular formula C16F2N10 and a molecular weight of 370.24 g/mol. Its IUPAC name is 10,11-difluoro-6,15-diisocyano-3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene-4,17-dicarbonitrile.

Molecular Properties

Compound Name10,11-difluoro-6,15-diisocyano-3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene-4,17-dicarbonitrile
PubChem CID123550157
Molecular FormulaC16F2N10
Molecular Weight370.24 g/mol
Exact Mass370.03
IUPAC Name10,11-difluoro-6,15-diisocyano-3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene-4,17-dicarbonitrile
SMILES[C-]#[N+]c1nc(C#N)nc2c3nc(C#N)nc([N+]#[C-])c3c3nc(F)c(F)nc3c12
InChIInChI=1S/C16F2N10/c1-21-15-7-9(23-5(3-19)25-15)10-8(16(22-2)26-6(4-20)24-10)12-11(7)27-13(17)14(18)28-12
InChIKeySEPINVHPZWJIOJ-UHFFFAOYSA-N
XLogP2.64
TPSA133.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.64
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_3', 'substructure': 'N/A'}

Analyze 10,11-difluoro-6,15-diisocyano-3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene-4,17-dicarbonitrile with MolForge

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Related Compounds

16,17-diisocyano-3,5,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,6,10,11-tetracarbonitrile
CID 153470848
22,27-diisocyano-2,5,8,11,14,17,20,23,26,29-decazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene-6,7,12,13,21,28-hexacarbonitrile
CID 123955396
22,27-diisocyano-2,5,8,11,14,17,20,23,26,29-decazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4,6,8,10,12,14,17,19,21,23,25,27,29-pentadecaene-6,7,12,13,21,28-hexacarbonitrile;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile
CID 158256825
3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,6,10,11,15,17-hexacarbonitrile
CID 70451310
4-isocyano-6-methyl-1,3,5-triazine-2-carbonitrile
CID 54297602
17,26,27-triisocyano-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,10,12,14,16,18,20,23,25,27,29-pentadecaene-6,7,16-tricarbonitrile
CID 59342888
4-isocyano-3,5,9,11,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-6,10,17-tricarbonitrile
CID 123686965
15-isocyano-13,16-diazaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene-14-carbonitrile
CID 153456464
4,6,15,17-tetrafluoro-3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene-10,11-dicarbonitrile
CID 70451314
23,24-diisocyano-4,6,9,11,20,22,25,27-octazanonacyclo[16.14.1.12,13.03,12.05,10.019,28.021,26.029,33.017,34]tetratriaconta-1,3,5,7,9,11,13,15,17(34),18(33),19(28),20,22,24,26,29,31-heptadecaene-7,8-dicarbonitrile
CID 58084878
3,6-diamino-5-isocyanopyrazine-2-carbonitrile
CID 140915767
6,7,14,15,22,23-hexaphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene;14-isocyano-7,15,23-triphenoxy-3,5,8,10,13,16,19,21,24,26-decazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(26),2,4,6,8,10,12(17),13,15,18,20,22,24-tridecaene-6,22-dicarbonitrile;5,10,11-trifluoro-18,19-diisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene-4-carbonitrile;11,18,19-triisocyano-3,6,9,12,15,17,20,22-octazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,10-tricarbonitrile
CID 159071135

Frequently Asked Questions

What is the IUPAC name of 10,11-difluoro-6,15-diisocyano-3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene-4,17-dicarbonitrile?
The IUPAC name of 10,11-difluoro-6,15-diisocyano-3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene-4,17-dicarbonitrile (CID 123550157) is 10,11-difluoro-6,15-diisocyano-3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene-4,17-dicarbonitrile.
What is the SMILES notation for 10,11-difluoro-6,15-diisocyano-3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene-4,17-dicarbonitrile?
The canonical SMILES for 10,11-difluoro-6,15-diisocyano-3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene-4,17-dicarbonitrile is [C-]#[N+]c1nc(C#N)nc2c3nc(C#N)nc([N+]#[C-])c3c3nc(F)c(F)nc3c12.
What is the InChIKey of 10,11-difluoro-6,15-diisocyano-3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene-4,17-dicarbonitrile?
The InChIKey is SEPINVHPZWJIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16F2N10/c1-21-15-7-9(23-5(3-19)25-15)10-8(16(22-2)26-6(4-20)24-10)12-11(7)27-13(17)14(18)28-12.
What are the key properties of 10,11-difluoro-6,15-diisocyano-3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene-4,17-dicarbonitrile?
10,11-difluoro-6,15-diisocyano-3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene-4,17-dicarbonitrile has a molecular weight of 370.24 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-difluoro-6,15-diisocyano-3,5,9,12,16,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene-4,17-dicarbonitrile is sourced from PubChem (CID 123550157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).