13,14,15-triisocyano-10-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24,26,28-tetradecaene-12-carbonitrile

C32H13N5 — CID 140956094

IUPAC13,14,15-triisocyano-10-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24,26,28-tetradecaene-12-carbonitrile
SMILES[C-]#[N+]c1c([N+]#[C-])c(C#N)c2c(c1[N+]#[C-])c1c3ccccc3c3ccccc3c1c1c3ccccc3cn21
InChIInChI=1S/C32H13N5/c1-34-28-24(16-33)32-27(29(35-2)30(28)36-3)25-22-14-8-6-12-20(22)21-13-7-9-15-23(21)26(25)31-19-11-5-4-10-18(19)17-37(31)32/h4-15,17H
InChIKeyRQRLQIDSMKWCSN-UHFFFAOYSA-N
MW467.49 g/mol
LogP9.23
Rot. Bonds

About 13,14,15-triisocyano-10-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24,26,28-tetradecaene-12-carbonitrile

13,14,15-triisocyano-10-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24,26,28-tetradecaene-12-carbonitrile (PubChem CID 140956094) has the molecular formula C32H13N5 and a molecular weight of 467.49 g/mol. Its IUPAC name is 13,14,15-triisocyano-10-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24,26,28-tetradecaene-12-carbonitrile.

Molecular Properties

Compound Name13,14,15-triisocyano-10-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24,26,28-tetradecaene-12-carbonitrile
PubChem CID140956094
Molecular FormulaC32H13N5
Molecular Weight467.49 g/mol
Exact Mass467.12
IUPAC Name13,14,15-triisocyano-10-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24,26,28-tetradecaene-12-carbonitrile
SMILES[C-]#[N+]c1c([N+]#[C-])c(C#N)c2c(c1[N+]#[C-])c1c3ccccc3c3ccccc3c1c1c3ccccc3cn21
InChIInChI=1S/C32H13N5/c1-34-28-24(16-33)32-27(29(35-2)30(28)36-3)25-22-14-8-6-12-20(22)21-13-7-9-15-23(21)26(25)31-19-11-5-4-10-18(19)17-37(31)32/h4-15,17H
InChIKeyRQRLQIDSMKWCSN-UHFFFAOYSA-N
XLogP9.23
TPSA41.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13,14,15-triisocyano-10-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24,26,28-tetradecaene-12-carbonitrile with MolForge

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Related Compounds

10-azaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.023,28]nonacosa-1(29),2,4,6,8,11(20),12,14,16,18,21,23,25,27-tetradecaene;10-azaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.023,28]nonacosa-1(29),2,4,6,8,11(20),12,14,16,18,21,23,25,27-tetradecaene;2-azaoctacyclo[19.12.0.02,10.04,9.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene;15,16,17-triisocyano-10-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),2,4,6,8,11,13(18),14,16,19,21,23,25,27-tetradecaene-14-carbonitrile
CID 159003366
10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene-12,13,14,15-tetracarbonitrile
CID 139436030
10-azaheptacyclo[19.8.0.02,10.03,8.011,20.012,17.024,29]nonacosa-1(21),2,4,6,8,11(20),12,14,16,18,22,24,26,28-tetradecaene;10-azaheptacyclo[19.8.0.02,10.03,8.011,20.014,19.024,29]nonacosa-1(21),2,4,6,8,11(20),12,14,16,18,22,24,26,28-tetradecaene;2-azaoctacyclo[19.12.0.02,10.04,9.011,20.012,17.022,27.028,33]tritriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,30,32-hexadecaene;13,14-diisocyano-10,12,15-triazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;15,16,17-triisocyano-10-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.024,29]nonacosa-1(21),2,4,6,8,11,13(18),14,16,19,22,24,26,28-tetradecaene-14-carbonitrile;13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene;13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-12-carbonitrile
CID 160978708
13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.03,8.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.05,10.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene;17,19-diphenyl-16-azaoctacyclo[19.12.0.02,15.03,8.09,14.016,20.022,27.028,33]tritriaconta-1(21),2(15),3,5,7,9,11,13,17,19,22,24,26,28,30,32-hexadecaene;5,6,7-triisocyano-13,15-diphenyl-12-azaheptacyclo[15.12.0.02,11.04,9.012,16.018,23.024,29]nonacosa-1(17),2(11),3,5,7,9,13,15,18,20,22,24,26,28-tetradecaene-8-carbonitrile
CID 158467656
2-azaoctacyclo[19.12.0.02,10.04,9.011,20.013,18.022,27.028,33]tritriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,30,32-hexadecaene
CID 139436567
10,11,12-triisocyano-3,6-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-4,5,9-tricarbonitrile
CID 140955973
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
10,12,15-triazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2,4,6,8,11,13,15,18,20,22,24-dodecaene-13,14-dicarbonitrile
CID 139436028
2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
CID 146739965
pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-9,10,11,12-tetracarbonitrile
CID 146436976
14-thia-10-azanonacyclo[22.12.0.02,10.03,8.011,23.013,21.015,20.025,30.031,36]hexatriaconta-1(24),2,4,6,8,11(23),12,15,17,19,21,25,27,29,31,33,35-heptadecaene
CID 139436572
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

Frequently Asked Questions

What is the IUPAC name of 13,14,15-triisocyano-10-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24,26,28-tetradecaene-12-carbonitrile?
The IUPAC name of 13,14,15-triisocyano-10-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24,26,28-tetradecaene-12-carbonitrile (CID 140956094) is 13,14,15-triisocyano-10-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24,26,28-tetradecaene-12-carbonitrile.
What is the SMILES notation for 13,14,15-triisocyano-10-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24,26,28-tetradecaene-12-carbonitrile?
The canonical SMILES for 13,14,15-triisocyano-10-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24,26,28-tetradecaene-12-carbonitrile is [C-]#[N+]c1c([N+]#[C-])c(C#N)c2c(c1[N+]#[C-])c1c3ccccc3c3ccccc3c1c1c3ccccc3cn21.
What is the InChIKey of 13,14,15-triisocyano-10-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24,26,28-tetradecaene-12-carbonitrile?
The InChIKey is RQRLQIDSMKWCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H13N5/c1-34-28-24(16-33)32-27(29(35-2)30(28)36-3)25-22-14-8-6-12-20(22)21-13-7-9-15-23(21)26(25)31-19-11-5-4-10-18(19)17-37(31)32/h4-15,17H.
What are the key properties of 13,14,15-triisocyano-10-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24,26,28-tetradecaene-12-carbonitrile?
13,14,15-triisocyano-10-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24,26,28-tetradecaene-12-carbonitrile has a molecular weight of 467.49 g/mol, XLogP of 9.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14,15-triisocyano-10-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24,26,28-tetradecaene-12-carbonitrile is sourced from PubChem (CID 140956094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).