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

C105H35N21 — CID 159077605

About 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

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 (PubChem CID 159077605) has the molecular formula C105H35N21 and a molecular weight of 1590.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159077605
• Molecular Formula: C105H35N21
• Molecular Weight: 1590.58 g/mol
• Exact Mass: 1589.34
• IUPAC Name: 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
• SMILES: [C-]#[N+]c1c([N+]#[C-])c([N+]#[C-])c2c(c1C#N)c1cc(C#N)c(C#N)cc1c1ccc3ccccc3c12.[C-]#[N+]c1cc2c(cc1C#N)c1ccc3ccccc3c1c1cc([N+]#[C-])c([N+]#[C-])cc21.[C-]#[N+]c1cc2c3cc(C#N)c(C#N)cc3c3ccc4ccccc4c3c2c([N+]#[C-])c1[N+]#[C-].[C-]#[N+]c1nc2c3cc(C#N)c(C#N)cc3c3ccc4ccccc4c3c2nc1[N+]#[C-]
• InChI: InChI=1S/C28H8N6.C27H9N5.C26H10N4.C24H8N6/c1-32-26-22(14-31)24-21-11-17(13-30)16(12-29)10-20(21)19-9-8-15-6-4-5-7-18(15)23(19)25(24)27(33-2)28(26)34-3;1-30-23-12-22-21-11-17(14-29)16(13-28)10-20(21)19-9-8-15-6-4-5-7-18(15)24(19)25(22)27(32-3)26(23)31-2;1-28-23-11-20-19(10-16(23)14-27)18-9-8-15-6-4-5-7-17(15)26(18)22-13-25(30-3)24(29-2)12-21(20)22;1-27-23-24(28-2)30-22-20-16-6-4-3-5-13(16)7-8-17(20)18-9-14(11-25)15(12-26)10-19(18)21(22)29-23/h4-11H;4-12H;4-13H;3-10H
• InChIKey: KALGSADUMXSZMP-UHFFFAOYSA-N
• XLogP: 29.02
• TPSA: 264.06 Ų
• H-Bond Acceptors: 10
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1590.58
LogP ≤ 5	29.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [C-]#[N+]c1c([N+]#[C-])c([N+]#[C-])c2c(c1C#N)c1cc(C#N)c(C#N)cc1c1ccc3ccccc3c12.[C-]#[N+]c1cc2c(cc1C#N)c1ccc3ccccc3c1c1cc([N+]#[C-])c([N+]#[C-])cc21.[C-]#[N+]c1cc2c3cc(C#N)c(C#N)cc3c3ccc4ccccc4c3c2c([N+]#[C-])c1[N+]#[C-].[C-]#[N+]c1nc2c3cc(C#N)c(C#N)cc3c3ccc4ccccc4c3c2nc1[N+]#[C-].

What is the InChIKey of 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?

The InChIKey is KALGSADUMXSZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H8N6.C27H9N5.C26H10N4.C24H8N6/c1-32-26-22(14-31)24-21-11-17(13-30)16(12-29)10-20(21)19-9-8-15-6-4-5-7-18(15)23(19)25(24)27(33-2)28(26)34-3;1-30-23-12-22-21-11-17(14-29)16(13-28)10-20(21)19-9-8-15-6-4-5-7-18(15)24(19)25(22)27(32-3)26(23)31-2;1-28-23-11-20-19(10-16(23)14-27)18-9-8-15-6-4-5-7-17(15)26(18)22-13-25(30-3)24(29-2)12-21(20)22;1-27-23-24(28-2)30-22-20-16-6-4-3-5-13(16)7-8-17(20)18-9-14(11-25)15(12-26)10-19(18)21(22)29-23/h4-11H;4-12H;4-13H;3-10H.

What are the key properties of 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?

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 has a molecular weight of 1590.58 g/mol, XLogP of 29.02, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159077605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).