9-phenyl-14-[4-[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 129122237

About 9-phenyl-14-[4-[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-[4-[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 129122237) has the molecular formula C65H42N4 and a molecular weight of 879.08 g/mol. Its IUPAC name is 9-phenyl-14-[4-[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-[4-[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: 129122237
• Molecular Formula: C65H42N4
• Molecular Weight: 879.08 g/mol
• Exact Mass: 878.34
• IUPAC Name: 9-phenyl-14-[4-[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-c3ccc(-c4nc5ccccc5c5c4ccc4c5c5ccccc5n4-c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C65H42N4/c1-5-17-43(18-6-1)45-29-35-49(36-30-45)63-59(64(68-65(67-63)51-21-9-3-10-22-51)50-37-31-46(32-38-50)44-19-7-2-8-20-44)47-33-39-48(40-34-47)62-55-41-42-58-61(60(55)53-25-13-15-27-56(53)66-62)54-26-14-16-28-57(54)69(58)52-23-11-4-12-24-52/h1-42H
• InChIKey: XBVGRURWMKQUEV-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-[4-[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-[4-[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 129122237) is 9-phenyl-14-[4-[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-[4-[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-[4-[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-c3ccc(-c4nc5ccccc5c5c4ccc4c5c5ccccc5n4-c4ccccc4)cc3)cc2)cc1.

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

What are the key properties of 9-phenyl-14-[4-[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-[4-[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-[4-[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 129122237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).