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

C26H13N3 — CID 140955971

IUPAC13,14-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
SMILES[C-]#[N+]c1cc2c3ccc4ccccc4c3c3cc4ccccc4n3c2cc1[N+]#[C-]
InChIInChI=1S/C26H13N3/c1-27-21-14-20-19-12-11-16-7-3-5-9-18(16)26(19)25-13-17-8-4-6-10-23(17)29(25)24(20)15-22(21)28-2/h3-15H
InChIKeyMOJLOOOXIIJVBL-UHFFFAOYSA-N
MW367.41 g/mol
LogP7.65
Rot. Bonds

About 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

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 (PubChem CID 140955971) has the molecular formula C26H13N3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13,14-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
PubChem CID140955971
Molecular FormulaC26H13N3
Molecular Weight367.41 g/mol
Exact Mass367.11
IUPAC Name13,14-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
SMILES[C-]#[N+]c1cc2c3ccc4ccccc4c3c3cc4ccccc4n3c2cc1[N+]#[C-]
InChIInChI=1S/C26H13N3/c1-27-21-14-20-19-12-11-16-7-3-5-9-18(16)26(19)25-13-17-8-4-6-10-23(17)29(25)24(20)15-22(21)28-2/h3-15H
InChIKeyMOJLOOOXIIJVBL-UHFFFAOYSA-N
XLogP7.65
TPSA13.13 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.41
LogP ≤ 57.65
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 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 with MolForge

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Related Compounds

13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 140956197
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
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
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
2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.024,29]nonacosa-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28-tetradecaene;2-azaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene;24,25,26-triisocyano-2-azaheptacyclo[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(28),24,26-tetradecaene-27-carbonitrile;13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
CID 159624456
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
12-oxa-10-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2,4,6,8,14,16,18,20-nonaen-11-one
CID 177426300
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
11-oxa-15-azanonacyclo[22.12.0.02,14.04,12.05,10.015,23.016,21.025,30.031,36]hexatriaconta-1(24),2(14),3,5,7,9,12,16,18,20,22,25,27,29,31,33,35-heptadecaene
CID 139436379
14-(2-isocyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
CID 140863279
17,24-diazadecacyclo[22.10.1.16,10.02,23.03,20.05,18.011,16.025,30.031,35.017,36]hexatriaconta-1(34),2(23),3,5(18),6,8,10(36),11,13,15,19,21,25,27,29,31(35),32-heptadecaene
CID 176726685
4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)benzonitrile
CID 153462138

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1cc2c3ccc4ccccc4c3c3cc4ccccc4n3c2cc1[N+]#[C-].
What is the InChIKey of 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?
The InChIKey is MOJLOOOXIIJVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13N3/c1-27-21-14-20-19-12-11-16-7-3-5-9-18(16)26(19)25-13-17-8-4-6-10-23(17)29(25)24(20)15-22(21)28-2/h3-15H.
What are the key properties of 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?
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 has a molecular weight of 367.41 g/mol, XLogP of 7.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140955971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).