14-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-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

C51H31N3O — CID 129123605

About 14-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-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 129123605) has the molecular formula C51H31N3O and a molecular weight of 701.83 g/mol. Its IUPAC name is 14-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-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: 129123605
• Molecular Formula: C51H31N3O
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.25
• IUPAC Name: 14-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-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(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccccc3)c2-c2cccc(-c3nc4ccccc4c4c3ccc3c5ccccc5oc34)c2)cc1
• InChI: InChI=1S/C51H31N3O/c1-3-15-33(16-4-1)48-45(49(34-17-5-2-6-18-34)54-51(53-48)38-27-26-32-14-7-8-19-35(32)30-38)36-20-13-21-37(31-36)47-42-29-28-40-39-22-10-12-25-44(39)55-50(40)46(42)41-23-9-11-24-43(41)52-47/h1-31H
• InChIKey: STLVLQHWRSBWLH-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.83
LogP ≤ 5	13.57
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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-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 129123605) is 14-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-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(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccccc3)c2-c2cccc(-c3nc4ccccc4c4c3ccc3c5ccccc5oc34)c2)cc1.

What is the InChIKey of 14-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-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 STLVLQHWRSBWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O/c1-3-15-33(16-4-1)48-45(49(34-17-5-2-6-18-34)54-51(53-48)38-27-26-32-14-7-8-19-35(32)30-38)36-20-13-21-37(31-36)47-42-29-28-40-39-22-10-12-25-44(39)55-50(40)46(42)41-23-9-11-24-43(41)52-47/h1-31H.

What are the key properties of 14-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-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-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-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 701.83 g/mol, XLogP of 13.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(2-naphthalen-2-yl-4,6-diphenylpyrimidin-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 129123605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).