2-isocyano-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile

C38H20N4O — CID 153462215

About 2-isocyano-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile

2-isocyano-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile (PubChem CID 153462215) has the molecular formula C38H20N4O and a molecular weight of 548.61 g/mol. Its IUPAC name is 2-isocyano-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-isocyano-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile
• PubChem CID: 153462215
• Molecular Formula: C38H20N4O
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.16
• IUPAC Name: 2-isocyano-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile
• SMILES: [C-]#[N+]c1ccc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)cc1C#N
• InChI: InChI=1S/C38H20N4O/c1-40-30-18-15-25(21-23(30)22-39)42-32-14-8-6-12-29(32)36-34(42)20-17-27-26-16-19-33-35(37(26)43-38(27)36)28-11-5-7-13-31(28)41(33)24-9-3-2-4-10-24/h2-21H
• InChIKey: GZNSBNLBFDVOQY-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 51.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile?

The IUPAC name of 2-isocyano-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile (CID 153462215) is 2-isocyano-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile.

What is the SMILES notation for 2-isocyano-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile?

The canonical SMILES for 2-isocyano-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile is [C-]#[N+]c1ccc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)cc1C#N.

What is the InChIKey of 2-isocyano-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile?

The InChIKey is GZNSBNLBFDVOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N4O/c1-40-30-18-15-25(21-23(30)22-39)42-32-14-8-6-12-29(32)36-34(42)20-17-27-26-16-19-33-35(37(26)43-38(27)36)28-11-5-7-13-31(28)41(33)24-9-3-2-4-10-24/h2-21H.

What are the key properties of 2-isocyano-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile?

2-isocyano-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile has a molecular weight of 548.61 g/mol, XLogP of 10.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-isocyano-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzonitrile is sourced from PubChem (CID 153462215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).