2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile

C48H26N4 — CID 153462249

About 2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile

2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile (PubChem CID 153462249) has the molecular formula C48H26N4 and a molecular weight of 658.76 g/mol. Its IUPAC name is 2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile
• PubChem CID: 153462249
• Molecular Formula: C48H26N4
• Molecular Weight: 658.76 g/mol
• Exact Mass: 658.22
• IUPAC Name: 2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)cc1-n1c2ccc3ccccc3c2c2c3ccccc3ccc21
• InChI: InChI=1S/C48H26N4/c1-50-38-26-33(28-49)43(51-39-22-18-29-10-2-6-14-34(29)45(39)46-35-15-7-3-11-30(35)19-23-40(46)51)27-44(38)52-41-24-20-31-12-4-8-16-36(31)47(41)48-37-17-9-5-13-32(37)21-25-42(48)52/h2-27H
• InChIKey: TUFBOAJXJJVABL-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.76
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile?

The IUPAC name of 2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile (CID 153462249) is 2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile.

What is the SMILES notation for 2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile?

The canonical SMILES for 2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)c(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)cc1-n1c2ccc3ccccc3c2c2c3ccccc3ccc21.

What is the InChIKey of 2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile?

The InChIKey is TUFBOAJXJJVABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N4/c1-50-38-26-33(28-49)43(51-39-22-18-29-10-2-6-14-34(29)45(39)46-35-15-7-3-11-30(35)19-23-40(46)51)27-44(38)52-41-24-20-31-12-4-8-16-36(31)47(41)48-37-17-9-5-13-32(37)21-25-42(48)52/h2-27H.

What are the key properties of 2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile?

2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile has a molecular weight of 658.76 g/mol, XLogP of 12.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-5-isocyanobenzonitrile is sourced from PubChem (CID 153462249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).