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

C53H33N3O — CID 129123550

About 14-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-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-[2,6-bis(3-phenylphenyl)pyrimidin-4-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 129123550) has the molecular formula C53H33N3O and a molecular weight of 727.87 g/mol. Its IUPAC name is 14-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-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-[2,6-bis(3-phenylphenyl)pyrimidin-4-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: 129123550
• Molecular Formula: C53H33N3O
• Molecular Weight: 727.87 g/mol
• Exact Mass: 727.26
• IUPAC Name: 14-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-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(-c3cc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7oc56)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1
• InChI: InChI=1S/C53H33N3O/c1-3-13-34(14-4-1)38-17-11-19-40(31-38)48-33-47(55-53(56-48)41-20-12-18-39(32-41)35-15-5-2-6-16-35)36-25-27-37(28-26-36)51-45-30-29-43-42-21-8-10-24-49(42)57-52(43)50(45)44-22-7-9-23-46(44)54-51/h1-33H
• InChIKey: GHTRJUOSXKEVOO-UHFFFAOYSA-N
• XLogP: 14.08
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.87
LogP ≤ 5	14.08
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-[2,6-bis(3-phenylphenyl)pyrimidin-4-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-[2,6-bis(3-phenylphenyl)pyrimidin-4-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 129123550) is 14-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-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-[2,6-bis(3-phenylphenyl)pyrimidin-4-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-[2,6-bis(3-phenylphenyl)pyrimidin-4-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(-c3cc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7oc56)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1.

What is the InChIKey of 14-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-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 GHTRJUOSXKEVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3O/c1-3-13-34(14-4-1)38-17-11-19-40(31-38)48-33-47(55-53(56-48)41-20-12-18-39(32-41)35-15-5-2-6-16-35)36-25-27-37(28-26-36)51-45-30-29-43-42-21-8-10-24-49(42)57-52(43)50(45)44-22-7-9-23-46(44)54-51/h1-33H.

What are the key properties of 14-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-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-[2,6-bis(3-phenylphenyl)pyrimidin-4-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 727.87 g/mol, XLogP of 14.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-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 129123550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).