12-chrysen-6-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile

C35H19NO — CID 118400610

About 12-chrysen-6-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile

12-chrysen-6-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile (PubChem CID 118400610) has the molecular formula C35H19NO and a molecular weight of 469.54 g/mol. Its IUPAC name is 12-chrysen-6-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile.

Molecular Properties

• Compound Name: 12-chrysen-6-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile
• PubChem CID: 118400610
• Molecular Formula: C35H19NO
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.15
• IUPAC Name: 12-chrysen-6-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile
• SMILES: N#Cc1ccc2c(c1)Oc1ccc(-c3cc4c5ccccc5ccc4c4ccccc34)c3cccc-2c13
• InChI: InChI=1S/C35H19NO/c36-20-21-12-14-28-30-11-5-10-29-27(16-17-33(35(29)30)37-34(28)18-21)32-19-31-23-7-2-1-6-22(23)13-15-26(31)24-8-3-4-9-25(24)32/h1-19H
• InChIKey: RKWBLIZQPDXZFZ-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 33.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-chrysen-6-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile?

The IUPAC name of 12-chrysen-6-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile (CID 118400610) is 12-chrysen-6-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile.

What is the SMILES notation for 12-chrysen-6-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile?

The canonical SMILES for 12-chrysen-6-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile is N#Cc1ccc2c(c1)Oc1ccc(-c3cc4c5ccccc5ccc4c4ccccc34)c3cccc-2c13.

What is the InChIKey of 12-chrysen-6-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile?

The InChIKey is RKWBLIZQPDXZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H19NO/c36-20-21-12-14-28-30-11-5-10-29-27(16-17-33(35(29)30)37-34(28)18-21)32-19-31-23-7-2-1-6-22(23)13-15-26(31)24-8-3-4-9-25(24)32/h1-19H.

What are the key properties of 12-chrysen-6-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile?

12-chrysen-6-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile has a molecular weight of 469.54 g/mol, XLogP of 9.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-chrysen-6-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile is sourced from PubChem (CID 118400610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).