7-(9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaen-5-yl)phenanthrene-2-carbonitrile

C36H19N3O — CID 129128035

About 7-(9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaen-5-yl)phenanthrene-2-carbonitrile

7-(9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaen-5-yl)phenanthrene-2-carbonitrile (PubChem CID 129128035) has the molecular formula C36H19N3O and a molecular weight of 509.57 g/mol. Its IUPAC name is 7-(9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaen-5-yl)phenanthrene-2-carbonitrile.

Molecular Properties

• Compound Name: 7-(9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaen-5-yl)phenanthrene-2-carbonitrile
• PubChem CID: 129128035
• Molecular Formula: C36H19N3O
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.15
• IUPAC Name: 7-(9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaen-5-yl)phenanthrene-2-carbonitrile
• SMILES: N#Cc1ccc2c(ccc3cc(-c4ccc5oc6c7ccccc7c7nc8ccccc8n7c6c5c4)ccc32)c1
• InChI: InChI=1S/C36H19N3O/c37-20-21-9-14-26-24(17-21)10-11-25-18-22(12-15-27(25)26)23-13-16-33-30(19-23)34-35(40-33)28-5-1-2-6-29(28)36-38-31-7-3-4-8-32(31)39(34)36/h1-19H
• InChIKey: GFBSYCWLRXRSJE-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 54.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaen-5-yl)phenanthrene-2-carbonitrile?

The IUPAC name of 7-(9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaen-5-yl)phenanthrene-2-carbonitrile (CID 129128035) is 7-(9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaen-5-yl)phenanthrene-2-carbonitrile.

What is the SMILES notation for 7-(9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaen-5-yl)phenanthrene-2-carbonitrile?

The canonical SMILES for 7-(9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaen-5-yl)phenanthrene-2-carbonitrile is N#Cc1ccc2c(ccc3cc(-c4ccc5oc6c7ccccc7c7nc8ccccc8n7c6c5c4)ccc32)c1.

What is the InChIKey of 7-(9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaen-5-yl)phenanthrene-2-carbonitrile?

The InChIKey is GFBSYCWLRXRSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N3O/c37-20-21-9-14-26-24(17-21)10-11-25-18-22(12-15-27(25)26)23-13-16-33-30(19-23)34-35(40-33)28-5-1-2-6-29(28)36-38-31-7-3-4-8-32(31)39(34)36/h1-19H.

What are the key properties of 7-(9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaen-5-yl)phenanthrene-2-carbonitrile?

7-(9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaen-5-yl)phenanthrene-2-carbonitrile has a molecular weight of 509.57 g/mol, XLogP of 9.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaen-5-yl)phenanthrene-2-carbonitrile is sourced from PubChem (CID 129128035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).