14-[4-[2-phenyl-4,6-bis(3-phenylphenyl)pyrimidin-5-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C59H37N3O — CID 129123311

About 14-[4-[2-phenyl-4,6-bis(3-phenylphenyl)pyrimidin-5-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-[4-[2-phenyl-4,6-bis(3-phenylphenyl)pyrimidin-5-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 129123311) has the molecular formula C59H37N3O and a molecular weight of 803.97 g/mol. Its IUPAC name is 14-[4-[2-phenyl-4,6-bis(3-phenylphenyl)pyrimidin-5-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[4-[2-phenyl-4,6-bis(3-phenylphenyl)pyrimidin-5-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• PubChem CID: 129123311
• Molecular Formula: C59H37N3O
• Molecular Weight: 803.97 g/mol
• Exact Mass: 803.29
• IUPAC Name: 14-[4-[2-phenyl-4,6-bis(3-phenylphenyl)pyrimidin-5-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccccc5)c4)c3-c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6oc45)cc3)c2)cc1
• InChI: InChI=1S/C59H37N3O/c1-4-16-38(17-5-1)43-22-14-24-45(36-43)56-53(57(62-59(61-56)42-20-8-3-9-21-42)46-25-15-23-44(37-46)39-18-6-2-7-19-39)40-30-32-41(33-31-40)55-50-35-34-48-47-26-11-13-29-52(47)63-58(48)54(50)49-27-10-12-28-51(49)60-55/h1-37H
• InChIKey: DDVYVVPGPJFJTH-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.97
LogP ≤ 5	15.75
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-[2-phenyl-4,6-bis(3-phenylphenyl)pyrimidin-5-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 14-[4-[2-phenyl-4,6-bis(3-phenylphenyl)pyrimidin-5-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 129123311) is 14-[4-[2-phenyl-4,6-bis(3-phenylphenyl)pyrimidin-5-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 14-[4-[2-phenyl-4,6-bis(3-phenylphenyl)pyrimidin-5-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 14-[4-[2-phenyl-4,6-bis(3-phenylphenyl)pyrimidin-5-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccccc5)c4)c3-c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6oc45)cc3)c2)cc1.

What is the InChIKey of 14-[4-[2-phenyl-4,6-bis(3-phenylphenyl)pyrimidin-5-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The InChIKey is DDVYVVPGPJFJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3O/c1-4-16-38(17-5-1)43-22-14-24-45(36-43)56-53(57(62-59(61-56)42-20-8-3-9-21-42)46-25-15-23-44(37-46)39-18-6-2-7-19-39)40-30-32-41(33-31-40)55-50-35-34-48-47-26-11-13-29-52(47)63-58(48)54(50)49-27-10-12-28-51(49)60-55/h1-37H.

What are the key properties of 14-[4-[2-phenyl-4,6-bis(3-phenylphenyl)pyrimidin-5-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

14-[4-[2-phenyl-4,6-bis(3-phenylphenyl)pyrimidin-5-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 803.97 g/mol, XLogP of 15.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[2-phenyl-4,6-bis(3-phenylphenyl)pyrimidin-5-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 129123311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).