5-(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)-2-carbazol-9-yl-3-isocyanobenzonitrile

C40H22N4 — CID 153462564

About 5-(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)-2-carbazol-9-yl-3-isocyanobenzonitrile

5-(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)-2-carbazol-9-yl-3-isocyanobenzonitrile (PubChem CID 153462564) has the molecular formula C40H22N4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 5-(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)-2-carbazol-9-yl-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 5-(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)-2-carbazol-9-yl-3-isocyanobenzonitrile
• PubChem CID: 153462564
• Molecular Formula: C40H22N4
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.18
• IUPAC Name: 5-(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)-2-carbazol-9-yl-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)cc(C#N)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C40H22N4/c1-42-33-23-28(22-27(24-41)40(33)44-34-16-8-6-14-31(34)32-15-7-9-17-35(32)44)43-36-20-18-25-10-2-4-12-29(25)38(36)39-30-13-5-3-11-26(30)19-21-37(39)43/h2-23H
• InChIKey: NQAOBYKFKMULOM-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	10.61
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 5-(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)-2-carbazol-9-yl-3-isocyanobenzonitrile?

The IUPAC name of 5-(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)-2-carbazol-9-yl-3-isocyanobenzonitrile (CID 153462564) is 5-(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)-2-carbazol-9-yl-3-isocyanobenzonitrile.

What is the SMILES notation for 5-(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)-2-carbazol-9-yl-3-isocyanobenzonitrile?

The canonical SMILES for 5-(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)-2-carbazol-9-yl-3-isocyanobenzonitrile is [C-]#[N+]c1cc(-n2c3ccc4ccccc4c3c3c4ccccc4ccc32)cc(C#N)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 5-(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)-2-carbazol-9-yl-3-isocyanobenzonitrile?

The InChIKey is NQAOBYKFKMULOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4/c1-42-33-23-28(22-27(24-41)40(33)44-34-16-8-6-14-31(34)32-15-7-9-17-35(32)44)43-36-20-18-25-10-2-4-12-29(25)38(36)39-30-13-5-3-11-26(30)19-21-37(39)43/h2-23H.

What are the key properties of 5-(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)-2-carbazol-9-yl-3-isocyanobenzonitrile?

5-(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)-2-carbazol-9-yl-3-isocyanobenzonitrile has a molecular weight of 558.64 g/mol, XLogP of 10.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(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)-2-carbazol-9-yl-3-isocyanobenzonitrile is sourced from PubChem (CID 153462564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).