11-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C47H29N3O — CID 162703453

About 11-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

11-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-oxa-12-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 162703453) has the molecular formula C47H29N3O and a molecular weight of 651.77 g/mol. Its IUPAC name is 11-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-oxa-12-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: 11-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-oxa-12-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: 162703453
• Molecular Formula: C47H29N3O
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.23
• IUPAC Name: 11-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-oxa-12-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(-c2ccc(-c3cc(-c4cccc(-c5nc6ccc7ccccc7c6c6oc7ccccc7c56)c4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C47H29N3O/c1-3-12-30(13-4-1)31-22-24-33(25-23-31)40-29-41(50-47(49-40)34-15-5-2-6-16-34)35-17-11-18-36(28-35)45-44-38-20-9-10-21-42(38)51-46(44)43-37-19-8-7-14-32(37)26-27-39(43)48-45/h1-29H
• InChIKey: TYDIXXKOFRPKFR-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	12.41
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 11-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-oxa-12-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 11-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-oxa-12-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 162703453) is 11-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-oxa-12-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 11-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-oxa-12-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 11-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-oxa-12-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(-c2ccc(-c3cc(-c4cccc(-c5nc6ccc7ccccc7c6c6oc7ccccc7c56)c4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 11-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-oxa-12-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 TYDIXXKOFRPKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O/c1-3-12-30(13-4-1)31-22-24-33(25-23-31)40-29-41(50-47(49-40)34-15-5-2-6-16-34)35-17-11-18-36(28-35)45-44-38-20-9-10-21-42(38)51-46(44)43-37-19-8-7-14-32(37)26-27-39(43)48-45/h1-29H.

What are the key properties of 11-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-oxa-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

11-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-oxa-12-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 651.77 g/mol, XLogP of 12.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-oxa-12-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 162703453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).