3,4,5-triisocyano-12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene

C24H10N4 — CID 140956075

IUPAC3,4,5-triisocyano-12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
SMILES[C-]#[N+]c1cc2c3cccnc3c3c4ccccc4ccc3c2c([N+]#[C-])c1[N+]#[C-]
InChIInChI=1S/C24H10N4/c1-25-19-13-18-16-9-6-12-28-22(16)20-15-8-5-4-7-14(15)10-11-17(20)21(18)24(27-3)23(19)26-2/h4-13H
InChIKeyWWLGTZIKODFRMW-UHFFFAOYSA-N
MW354.37 g/mol
LogP7.35
Rot. Bonds

About 3,4,5-triisocyano-12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene

3,4,5-triisocyano-12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene (PubChem CID 140956075) has the molecular formula C24H10N4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3,4,5-triisocyano-12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene.

Molecular Properties

Compound Name3,4,5-triisocyano-12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
PubChem CID140956075
Molecular FormulaC24H10N4
Molecular Weight354.37 g/mol
Exact Mass354.09
IUPAC Name3,4,5-triisocyano-12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
SMILES[C-]#[N+]c1cc2c3cccnc3c3c4ccccc4ccc3c2c([N+]#[C-])c1[N+]#[C-]
InChIInChI=1S/C24H10N4/c1-25-19-13-18-16-9-6-12-28-22(16)20-15-8-5-4-7-14(15)10-11-17(20)21(18)24(27-3)23(19)26-2/h4-13H
InChIKeyWWLGTZIKODFRMW-UHFFFAOYSA-N
XLogP7.35
TPSA25.97 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.37
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,4,5-triisocyano-12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene with MolForge

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Related Compounds

13-azaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25,27,29-pentadecaene;13-azahexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4,6,8,10,12(17),13,15,19,21,23,25-tridecaene;16-azahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12(17),13,15,18,20,22,24-tridecaene;22,23,24-triisocyano-13-azahexacyclo[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(25),21,23-tridecaene-21-carbonitrile;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11,12-triisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene-9-carbonitrile
CID 158030341
16-azaheptacyclo[16.12.0.02,11.03,8.012,17.019,24.025,30]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene;16-azaheptacyclo[16.12.0.02,11.05,10.012,17.019,24.025,30]triaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecaene;2-methyl-3-(10-phenanthren-9-ylphenanthren-9-yl)pyridine;5,6,7-triisocyano-16-azaheptacyclo[16.12.0.02,11.04,9.012,17.019,24.025,30]triaconta-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25,27,29-pentadecaene-8-carbonitrile;10,11,12-triisocyano-3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene
CID 157383445
3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;10,11-diisocyano-3-azapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8,10,12,14,16,18,20-undecaene;4,5-diisocyano-3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene;naphtho[2,3-f][1,7]phenanthroline;naphtho[2,3-f][4,7]phenanthroline;21-thia-13-azaheptacyclo[16.11.0.02,11.05,10.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;3,6,12-triazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene
CID 158360836
12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-3,4,5,6-tetracarbonitrile
CID 139436094
13,23-diazahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19(24),20,22,25-tridecaene
CID 175483832
CID 87856781
CID 87856781
benzo[h]quinoline;naphthalene
CID 175017782
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
3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;3,9-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene;3,12-diazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene;10,11-diisocyano-3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;4,5-diisocyano-3,6,12-triazahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8(13),9,11,15,17,19,21,23,25-tridecaene;3,6,12-triazahexacyclo[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;10,11,12-triisocyano-3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-9-carbonitrile
CID 157334573
24-isocyano-19,26-diazahexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20(25),21,23-tridecaene-22-carbonitrile
CID 162773130
3,18-diazahexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1,3,5,7,9(23),10,12(24),13,15,17,19,21-dodecaene
CID 27931
21-thia-13-azaheptacyclo[16.11.0.02,11.03,8.012,17.020,28.022,27]nonacosa-1,3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene
CID 139436486

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triisocyano-12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?
The IUPAC name of 3,4,5-triisocyano-12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene (CID 140956075) is 3,4,5-triisocyano-12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene.
What is the SMILES notation for 3,4,5-triisocyano-12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?
The canonical SMILES for 3,4,5-triisocyano-12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene is [C-]#[N+]c1cc2c3cccnc3c3c4ccccc4ccc3c2c([N+]#[C-])c1[N+]#[C-].
What is the InChIKey of 3,4,5-triisocyano-12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?
The InChIKey is WWLGTZIKODFRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H10N4/c1-25-19-13-18-16-9-6-12-28-22(16)20-15-8-5-4-7-14(15)10-11-17(20)21(18)24(27-3)23(19)26-2/h4-13H.
What are the key properties of 3,4,5-triisocyano-12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?
3,4,5-triisocyano-12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene has a molecular weight of 354.37 g/mol, XLogP of 7.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triisocyano-12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene is sourced from PubChem (CID 140956075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).