17-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene

C55H34N4 — CID 149267202

About 17-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene

17-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene (PubChem CID 149267202) has the molecular formula C55H34N4 and a molecular weight of 750.91 g/mol. Its IUPAC name is 17-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 17-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
• PubChem CID: 149267202
• Molecular Formula: C55H34N4
• Molecular Weight: 750.91 g/mol
• Exact Mass: 750.28
• IUPAC Name: 17-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
• SMILES: c1ccc(-c2nc3cc(-c4nc(-c5ccc6ccccc6c5)cc(-c5ccc6ccccc6c5)n4)ccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c23)cc1
• InChI: InChI=1S/C55H34N4/c1-3-15-37(16-4-1)54-53-45(29-30-51-52(53)46-21-11-12-22-50(46)59(51)43-19-5-2-6-20-43)44-28-27-42(33-49(44)56-54)55-57-47(40-25-23-35-13-7-9-17-38(35)31-40)34-48(58-55)41-26-24-36-14-8-10-18-39(36)32-41/h1-34H
• InChIKey: XQJIHZRYNSTZFI-UHFFFAOYSA-N
• XLogP: 14.25
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.91
LogP ≤ 5	14.25
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 17-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?

The IUPAC name of 17-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene (CID 149267202) is 17-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene.

What is the SMILES notation for 17-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?

The canonical SMILES for 17-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene is c1ccc(-c2nc3cc(-c4nc(-c5ccc6ccccc6c5)cc(-c5ccc6ccccc6c5)n4)ccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c23)cc1.

What is the InChIKey of 17-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?

The InChIKey is XQJIHZRYNSTZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N4/c1-3-15-37(16-4-1)54-53-45(29-30-51-52(53)46-21-11-12-22-50(46)59(51)43-19-5-2-6-20-43)44-28-27-42(33-49(44)56-54)55-57-47(40-25-23-35-13-7-9-17-38(35)31-40)34-48(58-55)41-26-24-36-14-8-10-18-39(36)32-41/h1-34H.

What are the key properties of 17-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?

17-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene has a molecular weight of 750.91 g/mol, XLogP of 14.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)-9,21-diphenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene is sourced from PubChem (CID 149267202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).