9-phenyl-14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-5-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C65H42N4 — CID 129122442

About 9-phenyl-14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-5-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

9-phenyl-14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-5-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 129122442) has the molecular formula C65H42N4 and a molecular weight of 879.08 g/mol. Its IUPAC name is 9-phenyl-14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-5-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 9-phenyl-14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-5-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• PubChem CID: 129122442
• Molecular Formula: C65H42N4
• Molecular Weight: 879.08 g/mol
• Exact Mass: 878.34
• IUPAC Name: 9-phenyl-14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-5-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)c3-c3cccc(-c4nc5ccccc5c5c4ccc4c5c5ccccc5n4-c4ccccc4)c3)cc2)cc1
• InChI: InChI=1S/C65H42N4/c1-5-18-43(19-6-1)45-32-36-47(37-33-45)63-59(64(68-65(67-63)49-22-9-3-10-23-49)48-38-34-46(35-39-48)44-20-7-2-8-21-44)50-24-17-25-51(42-50)62-55-40-41-58-61(60(55)53-28-13-15-30-56(53)66-62)54-29-14-16-31-57(54)69(58)52-26-11-4-12-27-52/h1-42H
• InChIKey: QAEJUNPSXPSDMG-UHFFFAOYSA-N
• XLogP: 16.94
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.08
LogP ≤ 5	16.94
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-phenyl-14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-5-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The IUPAC name of 9-phenyl-14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-5-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 129122442) is 9-phenyl-14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-5-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 9-phenyl-14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-5-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The canonical SMILES for 9-phenyl-14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-5-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)c3-c3cccc(-c4nc5ccccc5c5c4ccc4c5c5ccccc5n4-c4ccccc4)c3)cc2)cc1.

What is the InChIKey of 9-phenyl-14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-5-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The InChIKey is QAEJUNPSXPSDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H42N4/c1-5-18-43(19-6-1)45-32-36-47(37-33-45)63-59(64(68-65(67-63)49-22-9-3-10-23-49)48-38-34-46(35-39-48)44-20-7-2-8-21-44)50-24-17-25-51(42-50)62-55-40-41-58-61(60(55)53-28-13-15-30-56(53)66-62)54-29-14-16-31-57(54)69(58)52-26-11-4-12-27-52/h1-42H.

What are the key properties of 9-phenyl-14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-5-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

9-phenyl-14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-5-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 879.08 g/mol, XLogP of 16.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-14-[3-[2-phenyl-4,6-bis(4-phenylphenyl)pyrimidin-5-yl]phenyl]-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 129122442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).