17-isocyanopentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene

C22H13N — CID 158844196

IUPAC17-isocyanopentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
SMILES[C-]#[N+]c1ccc2cc3c(ccc4c5c(ccc43)CC=C5)cc2c1
InChIInChI=1S/C22H13N/c1-23-18-8-5-15-13-22-16(11-17(15)12-18)7-10-20-19-4-2-3-14(19)6-9-21(20)22/h2,4-13H,3H2
InChIKeyAXYIAMMZPSCGTN-UHFFFAOYSA-N
MW291.35 g/mol
LogP6.27
Rot. Bonds

About 17-isocyanopentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene

17-isocyanopentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene (PubChem CID 158844196) has the molecular formula C22H13N and a molecular weight of 291.35 g/mol. Its IUPAC name is 17-isocyanopentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene.

Molecular Properties

Compound Name17-isocyanopentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
PubChem CID158844196
Molecular FormulaC22H13N
Molecular Weight291.35 g/mol
Exact Mass291.10
IUPAC Name17-isocyanopentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene
SMILES[C-]#[N+]c1ccc2cc3c(ccc4c5c(ccc43)CC=C5)cc2c1
InChIInChI=1S/C22H13N/c1-23-18-8-5-15-13-22-16(11-17(15)12-18)7-10-20-19-4-2-3-14(19)6-9-21(20)22/h2,4-13H,3H2
InChIKeyAXYIAMMZPSCGTN-UHFFFAOYSA-N
XLogP6.27
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.35
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 17-isocyanopentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-isocyanopentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene?
The IUPAC name of 17-isocyanopentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene (CID 158844196) is 17-isocyanopentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene.
What is the SMILES notation for 17-isocyanopentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene?
The canonical SMILES for 17-isocyanopentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene is [C-]#[N+]c1ccc2cc3c(ccc4c5c(ccc43)CC=C5)cc2c1.
What is the InChIKey of 17-isocyanopentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene?
The InChIKey is AXYIAMMZPSCGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N/c1-23-18-8-5-15-13-22-16(11-17(15)12-18)7-10-20-19-4-2-3-14(19)6-9-21(20)22/h2,4-13H,3H2.
What are the key properties of 17-isocyanopentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene?
17-isocyanopentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene has a molecular weight of 291.35 g/mol, XLogP of 6.27, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 17-isocyanopentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15(20),16,18-decaene is sourced from PubChem (CID 158844196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).