2,3-diisocyano-5-(24-phenyl-15-thia-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

C39H19N5S — CID 166572248

About 2,3-diisocyano-5-(24-phenyl-15-thia-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

2,3-diisocyano-5-(24-phenyl-15-thia-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 166572248) has the molecular formula C39H19N5S and a molecular weight of 589.68 g/mol. Its IUPAC name is 2,3-diisocyano-5-(24-phenyl-15-thia-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: 2,3-diisocyano-5-(24-phenyl-15-thia-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: 166572248
• Molecular Formula: C39H19N5S
• Molecular Weight: 589.68 g/mol
• Exact Mass: 589.14
• IUPAC Name: 2,3-diisocyano-5-(24-phenyl-15-thia-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+]c1cc(-n2c3ccccc3c3c4sc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)cc(C#N)c1[N+]#[C-]
• InChI: InChI=1S/C39H19N5S/c1-41-30-21-25(20-23(22-40)37(30)42-2)44-32-15-9-7-13-29(32)36-34(44)19-17-27-26-16-18-33-35(38(26)45-39(27)36)28-12-6-8-14-31(28)43(33)24-10-4-3-5-11-24/h3-21H
• InChIKey: RUNPNIKCPAAOOY-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 42.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.68
LogP ≤ 5	11.22
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 2,3-diisocyano-5-(24-phenyl-15-thia-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 2,3-diisocyano-5-(24-phenyl-15-thia-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 166572248) is 2,3-diisocyano-5-(24-phenyl-15-thia-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 2,3-diisocyano-5-(24-phenyl-15-thia-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 2,3-diisocyano-5-(24-phenyl-15-thia-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+]c1cc(-n2c3ccccc3c3c4sc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)cc(C#N)c1[N+]#[C-].

What is the InChIKey of 2,3-diisocyano-5-(24-phenyl-15-thia-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 RUNPNIKCPAAOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H19N5S/c1-41-30-21-25(20-23(22-40)37(30)42-2)44-32-15-9-7-13-29(32)36-34(44)19-17-27-26-16-18-33-35(38(26)45-39(27)36)28-12-6-8-14-31(28)43(33)24-10-4-3-5-11-24/h3-21H.

What are the key properties of 2,3-diisocyano-5-(24-phenyl-15-thia-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?

2,3-diisocyano-5-(24-phenyl-15-thia-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 589.68 g/mol, XLogP of 11.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-diisocyano-5-(24-phenyl-15-thia-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 166572248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).