9,14-diphenyl-18-[4-(2-phenylquinazolin-4-yl)phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene

C51H32N4 — CID 166584393

About 9,14-diphenyl-18-[4-(2-phenylquinazolin-4-yl)phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene

9,14-diphenyl-18-[4-(2-phenylquinazolin-4-yl)phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene (PubChem CID 166584393) has the molecular formula C51H32N4 and a molecular weight of 700.85 g/mol. Its IUPAC name is 9,14-diphenyl-18-[4-(2-phenylquinazolin-4-yl)phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene.

Molecular Properties

• Compound Name: 9,14-diphenyl-18-[4-(2-phenylquinazolin-4-yl)phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
• PubChem CID: 166584393
• Molecular Formula: C51H32N4
• Molecular Weight: 700.85 g/mol
• Exact Mass: 700.26
• IUPAC Name: 9,14-diphenyl-18-[4-(2-phenylquinazolin-4-yl)phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6c(c7ccccc7n6-c6ccccc6)c45)cc3)c3ccccc3n2)cc1
• InChI: InChI=1S/C51H32N4/c1-4-14-34(15-5-1)50-42-30-31-46-48(41-21-11-13-23-45(41)55(46)38-18-8-3-9-19-38)47(42)39-29-28-37(32-44(39)52-50)33-24-26-35(27-25-33)49-40-20-10-12-22-43(40)53-51(54-49)36-16-6-2-7-17-36/h1-32H
• InChIKey: PLMYTISLMUVJSH-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.85
LogP ≤ 5	13.10
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 9,14-diphenyl-18-[4-(2-phenylquinazolin-4-yl)phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

The IUPAC name of 9,14-diphenyl-18-[4-(2-phenylquinazolin-4-yl)phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene (CID 166584393) is 9,14-diphenyl-18-[4-(2-phenylquinazolin-4-yl)phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene.

What is the SMILES notation for 9,14-diphenyl-18-[4-(2-phenylquinazolin-4-yl)phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

The canonical SMILES for 9,14-diphenyl-18-[4-(2-phenylquinazolin-4-yl)phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene is c1ccc(-c2nc(-c3ccc(-c4ccc5c(c4)nc(-c4ccccc4)c4ccc6c(c7ccccc7n6-c6ccccc6)c45)cc3)c3ccccc3n2)cc1.

What is the InChIKey of 9,14-diphenyl-18-[4-(2-phenylquinazolin-4-yl)phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

The InChIKey is PLMYTISLMUVJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4/c1-4-14-34(15-5-1)50-42-30-31-46-48(41-21-11-13-23-45(41)55(46)38-18-8-3-9-19-38)47(42)39-29-28-37(32-44(39)52-50)33-24-26-35(27-25-33)49-40-20-10-12-22-43(40)53-51(54-49)36-16-6-2-7-17-36/h1-32H.

What are the key properties of 9,14-diphenyl-18-[4-(2-phenylquinazolin-4-yl)phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

9,14-diphenyl-18-[4-(2-phenylquinazolin-4-yl)phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene has a molecular weight of 700.85 g/mol, XLogP of 13.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,14-diphenyl-18-[4-(2-phenylquinazolin-4-yl)phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene is sourced from PubChem (CID 166584393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).