26,27-diisocyano-10,20,30-trioxo-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24,26,28-dodecaene-6,7,16,17-tetracarbonitrile

C33H9N9O3 — CID 153279011

IUPAC26,27-diisocyano-10,20,30-trioxo-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24,26,28-dodecaene-6,7,16,17-tetracarbonitrile
SMILES[C-]#[N+]c1cc2[nH]c3c4c(=O)c5cc(C#N)c(C#N)cc5[nH]c4c4c(=O)c5cc(C#N)c(C#N)cc5[nH]c4c3c(=O)c2cc1[N+]#[C-]
InChIInChI=1S/C33H9N9O3/c1-38-23-7-19-22(8-24(23)39-2)42-30-26-28(40-20-5-15(11-36)14(10-35)4-18(20)32(26)44)25-29(27(30)33(19)45)41-21-6-16(12-37)13(9-34)3-17(21)31(25)43/h3-8H,(H,40,44)(H,41,43)(H,42,45)
InChIKeyBOAMONPBPWSKJP-UHFFFAOYSA-N
MW579.50 g/mol
LogP5.26
Rot. Bonds

About 26,27-diisocyano-10,20,30-trioxo-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24,26,28-dodecaene-6,7,16,17-tetracarbonitrile

26,27-diisocyano-10,20,30-trioxo-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24,26,28-dodecaene-6,7,16,17-tetracarbonitrile (PubChem CID 153279011) has the molecular formula C33H9N9O3 and a molecular weight of 579.50 g/mol. Its IUPAC name is 26,27-diisocyano-10,20,30-trioxo-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24,26,28-dodecaene-6,7,16,17-tetracarbonitrile.

Molecular Properties

Compound Name26,27-diisocyano-10,20,30-trioxo-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24,26,28-dodecaene-6,7,16,17-tetracarbonitrile
PubChem CID153279011
Molecular FormulaC33H9N9O3
Molecular Weight579.50 g/mol
Exact Mass579.08
IUPAC Name26,27-diisocyano-10,20,30-trioxo-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24,26,28-dodecaene-6,7,16,17-tetracarbonitrile
SMILES[C-]#[N+]c1cc2[nH]c3c4c(=O)c5cc(C#N)c(C#N)cc5[nH]c4c4c(=O)c5cc(C#N)c(C#N)cc5[nH]c4c3c(=O)c2cc1[N+]#[C-]
InChIInChI=1S/C33H9N9O3/c1-38-23-7-19-22(8-24(23)39-2)42-30-26-28(40-20-5-15(11-36)14(10-35)4-18(20)32(26)44)25-29(27(30)33(19)45)41-21-6-16(12-37)13(9-34)3-17(21)31(25)43/h3-8H,(H,40,44)(H,41,43)(H,42,45)
InChIKeyBOAMONPBPWSKJP-UHFFFAOYSA-N
XLogP5.26
TPSA202.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.50
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 26,27-diisocyano-10,20,30-trioxo-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24,26,28-dodecaene-6,7,16,17-tetracarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26,27-diisocyano-10,20,30-trioxo-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24,26,28-dodecaene-6,7,16,17-tetracarbonitrile?
The IUPAC name of 26,27-diisocyano-10,20,30-trioxo-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24,26,28-dodecaene-6,7,16,17-tetracarbonitrile (CID 153279011) is 26,27-diisocyano-10,20,30-trioxo-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24,26,28-dodecaene-6,7,16,17-tetracarbonitrile.
What is the SMILES notation for 26,27-diisocyano-10,20,30-trioxo-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24,26,28-dodecaene-6,7,16,17-tetracarbonitrile?
The canonical SMILES for 26,27-diisocyano-10,20,30-trioxo-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24,26,28-dodecaene-6,7,16,17-tetracarbonitrile is [C-]#[N+]c1cc2[nH]c3c4c(=O)c5cc(C#N)c(C#N)cc5[nH]c4c4c(=O)c5cc(C#N)c(C#N)cc5[nH]c4c3c(=O)c2cc1[N+]#[C-].
What is the InChIKey of 26,27-diisocyano-10,20,30-trioxo-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24,26,28-dodecaene-6,7,16,17-tetracarbonitrile?
The InChIKey is BOAMONPBPWSKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H9N9O3/c1-38-23-7-19-22(8-24(23)39-2)42-30-26-28(40-20-5-15(11-36)14(10-35)4-18(20)32(26)44)25-29(27(30)33(19)45)41-21-6-16(12-37)13(9-34)3-17(21)31(25)43/h3-8H,(H,40,44)(H,41,43)(H,42,45).
What are the key properties of 26,27-diisocyano-10,20,30-trioxo-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24,26,28-dodecaene-6,7,16,17-tetracarbonitrile?
26,27-diisocyano-10,20,30-trioxo-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24,26,28-dodecaene-6,7,16,17-tetracarbonitrile has a molecular weight of 579.50 g/mol, XLogP of 5.26, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 26,27-diisocyano-10,20,30-trioxo-3,13,23-triazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1,4(9),5,7,11,14(19),15,17,21,24,26,28-dodecaene-6,7,16,17-tetracarbonitrile is sourced from PubChem (CID 153279011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).