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

C20H2N10 — CID 123303930

IUPAC11,16-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
SMILES[C-]#[N+]c1cc2c(cc1C#N)c1nc(C#N)c(C#N)nc1c1nc(C#N)c([N+]#[C-])nc21
InChIInChI=1S/C20H2N10/c1-25-12-4-11-10(3-9(12)5-21)16-18(28-14(7-23)13(6-22)27-16)19-17(11)30-20(26-2)15(8-24)29-19/h3-4H
InChIKeyCJUOUCOXYKLOQT-UHFFFAOYSA-N
MW382.31 g/mol
LogP3.31
Rot. Bonds

About 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

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 (PubChem CID 123303930) has the molecular formula C20H2N10 and a molecular weight of 382.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11,16-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
PubChem CID123303930
Molecular FormulaC20H2N10
Molecular Weight382.31 g/mol
Exact Mass382.05
IUPAC Name11,16-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
SMILES[C-]#[N+]c1cc2c(cc1C#N)c1nc(C#N)c(C#N)nc1c1nc(C#N)c([N+]#[C-])nc21
InChIInChI=1S/C20H2N10/c1-25-12-4-11-10(3-9(12)5-21)16-18(28-14(7-23)13(6-22)27-16)19-17(11)30-20(26-2)15(8-24)29-19/h3-4H
InChIKeyCJUOUCOXYKLOQT-UHFFFAOYSA-N
XLogP3.31
TPSA155.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 53.31
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 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 with MolForge

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Related Compounds

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
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
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
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
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
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
3,6-diisocyano-11,12-bis[4-(N-phenylanilino)phenyl]phenanthro[9,10-b]quinoxaline-2,7-dicarbonitrile
CID 170655596
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-isocyano-6-pyridin-2-ylbenzene-1,3-dicarbonitrile
CID 168823207
3,6-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,23,25-tridecaene-4,5,10,11-tetracarbonitrile
CID 139436239

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc2c(cc1C#N)c1nc(C#N)c(C#N)nc1c1nc(C#N)c([N+]#[C-])nc21.
What is the InChIKey of 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?
The InChIKey is CJUOUCOXYKLOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H2N10/c1-25-12-4-11-10(3-9(12)5-21)16-18(28-14(7-23)13(6-22)27-16)19-17(11)30-20(26-2)15(8-24)29-19/h3-4H.
What are the key properties of 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?
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 has a molecular weight of 382.31 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123303930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).