5-isocyano-13-azapentacyclo[14.3.1.02,15.03,12.06,11]icosa-2,4,6,8,10,12,14-heptaene

C20H16N2 — CID 140820070

IUPAC5-isocyano-13-azapentacyclo[14.3.1.02,15.03,12.06,11]icosa-2,4,6,8,10,12,14-heptaene
SMILES[C-]#[N+]c1cc2c3c(cnc2c2ccccc12)C1CCCC3C1
InChIInChI=1S/C20H16N2/c1-21-18-10-16-19-13-6-4-5-12(9-13)17(19)11-22-20(16)15-8-3-2-7-14(15)18/h2-3,7-8,10-13H,4-6,9H2
InChIKeyTXFJLQHQUUAPEA-UHFFFAOYSA-N
MW284.36 g/mol
LogP5.69
Rot. Bonds

About 5-isocyano-13-azapentacyclo[14.3.1.02,15.03,12.06,11]icosa-2,4,6,8,10,12,14-heptaene

5-isocyano-13-azapentacyclo[14.3.1.02,15.03,12.06,11]icosa-2,4,6,8,10,12,14-heptaene (PubChem CID 140820070) has the molecular formula C20H16N2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-isocyano-13-azapentacyclo[14.3.1.02,15.03,12.06,11]icosa-2,4,6,8,10,12,14-heptaene.

Molecular Properties

Compound Name5-isocyano-13-azapentacyclo[14.3.1.02,15.03,12.06,11]icosa-2,4,6,8,10,12,14-heptaene
PubChem CID140820070
Molecular FormulaC20H16N2
Molecular Weight284.36 g/mol
Exact Mass284.13
IUPAC Name5-isocyano-13-azapentacyclo[14.3.1.02,15.03,12.06,11]icosa-2,4,6,8,10,12,14-heptaene
SMILES[C-]#[N+]c1cc2c3c(cnc2c2ccccc12)C1CCCC3C1
InChIInChI=1S/C20H16N2/c1-21-18-10-16-19-13-6-4-5-12(9-13)17(19)11-22-20(16)15-8-3-2-7-14(15)18/h2-3,7-8,10-13H,4-6,9H2
InChIKeyTXFJLQHQUUAPEA-UHFFFAOYSA-N
XLogP5.69
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.36
LogP ≤ 55.69
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'}

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Related Compounds

2-[3,5-bis(3-isocyanonaphthalen-2-yl)cyclohexyl]-3-isocyanonaphthalene
CID 58239982
CID 140820170
CID 140820170
6,10-dimethyl-3-azaheptacyclo[17.6.2.18,12.02,14.05,13.016,26.023,27]octacosa-1(26),2,4,13,15,17,19(27),20,22,24-decaene
CID 134249860
N-methyl-3-naphthalen-1-ylcyclohexan-1-amine
CID 59830952
3-isocyanoquinolin-2-amine
CID 155623369
3,10-diphenyltetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene
CID 11834975
N-phenyl-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-amine
CID 104609507
4-cyclopentylquinoline
CID 57273226
ethane;tricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 91342553
4-cyclopropyl-1-(fluoromethoxy)isoquinoline
CID 151375832
4-cyclohexylisoquinoline
CID 21394649
(1S,8R)-3,6-dipyridin-2-yl-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 102119858

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-13-azapentacyclo[14.3.1.02,15.03,12.06,11]icosa-2,4,6,8,10,12,14-heptaene?
The IUPAC name of 5-isocyano-13-azapentacyclo[14.3.1.02,15.03,12.06,11]icosa-2,4,6,8,10,12,14-heptaene (CID 140820070) is 5-isocyano-13-azapentacyclo[14.3.1.02,15.03,12.06,11]icosa-2,4,6,8,10,12,14-heptaene.
What is the SMILES notation for 5-isocyano-13-azapentacyclo[14.3.1.02,15.03,12.06,11]icosa-2,4,6,8,10,12,14-heptaene?
The canonical SMILES for 5-isocyano-13-azapentacyclo[14.3.1.02,15.03,12.06,11]icosa-2,4,6,8,10,12,14-heptaene is [C-]#[N+]c1cc2c3c(cnc2c2ccccc12)C1CCCC3C1.
What is the InChIKey of 5-isocyano-13-azapentacyclo[14.3.1.02,15.03,12.06,11]icosa-2,4,6,8,10,12,14-heptaene?
The InChIKey is TXFJLQHQUUAPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2/c1-21-18-10-16-19-13-6-4-5-12(9-13)17(19)11-22-20(16)15-8-3-2-7-14(15)18/h2-3,7-8,10-13H,4-6,9H2.
What are the key properties of 5-isocyano-13-azapentacyclo[14.3.1.02,15.03,12.06,11]icosa-2,4,6,8,10,12,14-heptaene?
5-isocyano-13-azapentacyclo[14.3.1.02,15.03,12.06,11]icosa-2,4,6,8,10,12,14-heptaene has a molecular weight of 284.36 g/mol, XLogP of 5.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-13-azapentacyclo[14.3.1.02,15.03,12.06,11]icosa-2,4,6,8,10,12,14-heptaene is sourced from PubChem (CID 140820070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).