13,14-diisocyano-10,12,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

C24H11N5 — CID 140956006

IUPAC13,14-diisocyano-10,12,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
SMILES[C-]#[N+]c1nc2c3c4ccccc4ccc3c3cc4ccccc4n3c2nc1[N+]#[C-]
InChIInChI=1S/C24H11N5/c1-25-22-23(26-2)28-24-21(27-22)20-16-9-5-3-7-14(16)11-12-17(20)19-13-15-8-4-6-10-18(15)29(19)24/h3-13H
InChIKeyWLDKITBEINXUJR-UHFFFAOYSA-N
MW369.39 g/mol
LogP6.44
Rot. Bonds

About 13,14-diisocyano-10,12,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene

13,14-diisocyano-10,12,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (PubChem CID 140956006) has the molecular formula C24H11N5 and a molecular weight of 369.39 g/mol. Its IUPAC name is 13,14-diisocyano-10,12,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.

Molecular Properties

Compound Name13,14-diisocyano-10,12,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
PubChem CID140956006
Molecular FormulaC24H11N5
Molecular Weight369.39 g/mol
Exact Mass369.10
IUPAC Name13,14-diisocyano-10,12,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
SMILES[C-]#[N+]c1nc2c3c4ccccc4ccc3c3cc4ccccc4n3c2nc1[N+]#[C-]
InChIInChI=1S/C24H11N5/c1-25-22-23(26-2)28-24-21(27-22)20-16-9-5-3-7-14(16)11-12-17(20)19-13-15-8-4-6-10-18(15)29(19)24/h3-13H
InChIKeyWLDKITBEINXUJR-UHFFFAOYSA-N
XLogP6.44
TPSA38.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.39
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13,14-diisocyano-10,12,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene with MolForge

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Related Compounds

13,14-diisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene
CID 140955971
10-azahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14,15-tricarbonitrile
CID 139435959
2,22,29-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
CID 139436081
10-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14-dicarbonitrile
CID 139436416
13-phenanthren-3-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 122593145
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
4,5,10-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-22-phenyl-9,12,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene
CID 140956308
N,N-bis(4-phenylphenyl)-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-13-amine
CID 71229621
2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaene
CID 134336257
7-oxa-11-azaheptacyclo[18.8.0.02,10.04,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,8,12,14,16,18,21,23,25,27-tridecaene
CID 139436322
9-(3-isocyanoquinoxalin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
CID 140799263

Frequently Asked Questions

What is the IUPAC name of 13,14-diisocyano-10,12,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
The IUPAC name of 13,14-diisocyano-10,12,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene (CID 140956006) is 13,14-diisocyano-10,12,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene.
What is the SMILES notation for 13,14-diisocyano-10,12,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
The canonical SMILES for 13,14-diisocyano-10,12,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is [C-]#[N+]c1nc2c3c4ccccc4ccc3c3cc4ccccc4n3c2nc1[N+]#[C-].
What is the InChIKey of 13,14-diisocyano-10,12,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
The InChIKey is WLDKITBEINXUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11N5/c1-25-22-23(26-2)28-24-21(27-22)20-16-9-5-3-7-14(16)11-12-17(20)19-13-15-8-4-6-10-18(15)29(19)24/h3-13H.
What are the key properties of 13,14-diisocyano-10,12,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene?
13,14-diisocyano-10,12,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene has a molecular weight of 369.39 g/mol, XLogP of 6.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-diisocyano-10,12,15-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene is sourced from PubChem (CID 140956006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).