10-isocyanotriphenylene-2,6-dicarbonitrile

C21H9N3 — CID 59565898

IUPAC10-isocyanotriphenylene-2,6-dicarbonitrile
SMILES[C-]#[N+]c1ccc2c3cc(C#N)ccc3c3cc(C#N)ccc3c2c1
InChIInChI=1S/C21H9N3/c1-24-15-4-7-18-20-9-13(11-22)2-5-16(20)19-8-14(12-23)3-6-17(19)21(18)10-15/h2-10H
InChIKeyHIEMHTXQEZQIBE-UHFFFAOYSA-N
MW303.32 g/mol
LogP5.44
Rot. Bonds

About 10-isocyanotriphenylene-2,6-dicarbonitrile

10-isocyanotriphenylene-2,6-dicarbonitrile (PubChem CID 59565898) has the molecular formula C21H9N3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 10-isocyanotriphenylene-2,6-dicarbonitrile.

Molecular Properties

Compound Name10-isocyanotriphenylene-2,6-dicarbonitrile
PubChem CID59565898
Molecular FormulaC21H9N3
Molecular Weight303.32 g/mol
Exact Mass303.08
IUPAC Name10-isocyanotriphenylene-2,6-dicarbonitrile
SMILES[C-]#[N+]c1ccc2c3cc(C#N)ccc3c3cc(C#N)ccc3c2c1
InChIInChI=1S/C21H9N3/c1-24-15-4-7-18-20-9-13(11-22)2-5-16(20)19-8-14(12-23)3-6-17(19)21(18)10-15/h2-10H
InChIKeyHIEMHTXQEZQIBE-UHFFFAOYSA-N
XLogP5.44
TPSA51.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.32
LogP ≤ 55.44
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'}

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Related Compounds

22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile
CID 140758187
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091
4-[16-(4-cyanophenyl)-10-isocyano-7-heptacyclo[18.7.1.02,19.04,17.05,14.08,13.024,28]octacosa-1(27),2,4,6,8(13),9,11,14,16,18,20,22,24(28),25-tetradecaenyl]benzonitrile
CID 123275587
9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167401161
2-carbazol-9-yl-6-isocyano-9-triphenylen-2-ylcarbazole;3-carbazol-9-yl-6-isocyano-9-triphenylen-2-ylcarbazole;6-(9-phenylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole-3-carbonitrile;7-(9-phenylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole-3-carbonitrile
CID 162155580
9-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962
4-(4-isocyanophenyl)benzonitrile
CID 22899905
ethane;3-isocyanobenzonitrile
CID 91199216
9-(6-carbazol-9-yl-2-pyridinyl)carbazole-3,6-dicarbonitrile;9-[6-(3-isocyanocarbazol-9-yl)-2-pyridinyl]carbazole-3-carbonitrile
CID 158309650
9-[4-(4-cyanophenyl)-5-(3,6-diisocyanocarbazol-9-yl)-3-pyridinyl]carbazole-3,6-dicarbonitrile
CID 153486406
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 155646994

Frequently Asked Questions

What is the IUPAC name of 10-isocyanotriphenylene-2,6-dicarbonitrile?
The IUPAC name of 10-isocyanotriphenylene-2,6-dicarbonitrile (CID 59565898) is 10-isocyanotriphenylene-2,6-dicarbonitrile.
What is the SMILES notation for 10-isocyanotriphenylene-2,6-dicarbonitrile?
The canonical SMILES for 10-isocyanotriphenylene-2,6-dicarbonitrile is [C-]#[N+]c1ccc2c3cc(C#N)ccc3c3cc(C#N)ccc3c2c1.
What is the InChIKey of 10-isocyanotriphenylene-2,6-dicarbonitrile?
The InChIKey is HIEMHTXQEZQIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9N3/c1-24-15-4-7-18-20-9-13(11-22)2-5-16(20)19-8-14(12-23)3-6-17(19)21(18)10-15/h2-10H.
What are the key properties of 10-isocyanotriphenylene-2,6-dicarbonitrile?
10-isocyanotriphenylene-2,6-dicarbonitrile has a molecular weight of 303.32 g/mol, XLogP of 5.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-isocyanotriphenylene-2,6-dicarbonitrile is sourced from PubChem (CID 59565898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).