14-[4-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]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

C65H42N4 — CID 129122210

About 14-[4-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]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-[4-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]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 129122210) has the molecular formula C65H42N4 and a molecular weight of 879.08 g/mol. Its IUPAC name is 14-[4-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]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-[4-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]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: 129122210
• Molecular Formula: C65H42N4
• Molecular Weight: 879.08 g/mol
• Exact Mass: 878.34
• IUPAC Name: 14-[4-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]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: c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc(-c5ccc(-c6nc7ccccc7c7c6ccc6c7c7ccccc7n6-c6ccccc6)cc5)cc4)n3)c2)cc1
• InChI: InChI=1S/C65H42N4/c1-4-16-43(17-5-1)49-20-14-22-51(40-49)58-42-59(52-23-15-21-50(41-52)44-18-6-2-7-19-44)68-65(67-58)48-36-32-46(33-37-48)45-30-34-47(35-31-45)64-56-38-39-61-63(62(56)54-26-10-12-28-57(54)66-64)55-27-11-13-29-60(55)69(61)53-24-8-3-9-25-53/h1-42H
• InChIKey: KMIJGOOAZCTVFQ-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 14-[4-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]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-[4-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]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 129122210) is 14-[4-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]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-[4-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]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-[4-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]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 c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4ccc(-c5ccc(-c6nc7ccccc7c7c6ccc6c7c7ccccc7n6-c6ccccc6)cc5)cc4)n3)c2)cc1.

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

What are the key properties of 14-[4-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]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-[4-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]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 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 14-[4-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]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 129122210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).