14-[3-(1-ethylbenzimidazol-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C40H28N4 — CID 129122605

About 14-[3-(1-ethylbenzimidazol-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

14-[3-(1-ethylbenzimidazol-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 129122605) has the molecular formula C40H28N4 and a molecular weight of 564.69 g/mol. Its IUPAC name is 14-[3-(1-ethylbenzimidazol-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[3-(1-ethylbenzimidazol-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• PubChem CID: 129122605
• Molecular Formula: C40H28N4
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.23
• IUPAC Name: 14-[3-(1-ethylbenzimidazol-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: CCn1c(-c2cccc(-c3nc4ccccc4c4c3ccc3c4c4ccccc4n3-c3ccccc3)c2)nc2ccccc21
• InChI: InChI=1S/C40H28N4/c1-2-43-35-22-11-9-20-33(35)42-40(43)27-14-12-13-26(25-27)39-31-23-24-36-38(37(31)29-17-6-8-19-32(29)41-39)30-18-7-10-21-34(30)44(36)28-15-4-3-5-16-28/h3-25H,2H2,1H3
• InChIKey: DHYDLHMLAIYDCB-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	10.19
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 14-[3-(1-ethylbenzimidazol-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The IUPAC name of 14-[3-(1-ethylbenzimidazol-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 129122605) is 14-[3-(1-ethylbenzimidazol-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 14-[3-(1-ethylbenzimidazol-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The canonical SMILES for 14-[3-(1-ethylbenzimidazol-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is CCn1c(-c2cccc(-c3nc4ccccc4c4c3ccc3c4c4ccccc4n3-c3ccccc3)c2)nc2ccccc21.

What is the InChIKey of 14-[3-(1-ethylbenzimidazol-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The InChIKey is DHYDLHMLAIYDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4/c1-2-43-35-22-11-9-20-33(35)42-40(43)27-14-12-13-26(25-27)39-31-23-24-36-38(37(31)29-17-6-8-19-32(29)41-39)30-18-7-10-21-34(30)44(36)28-15-4-3-5-16-28/h3-25H,2H2,1H3.

What are the key properties of 14-[3-(1-ethylbenzimidazol-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

14-[3-(1-ethylbenzimidazol-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 564.69 g/mol, XLogP of 10.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(1-ethylbenzimidazol-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 129122605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).