19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene

C53H34N4 — CID 166584415

About 19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene

19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene (PubChem CID 166584415) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene.

Molecular Properties

• Compound Name: 19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
• PubChem CID: 166584415
• Molecular Formula: C53H34N4
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.28
• IUPAC Name: 19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccc5nc(-c6ccccc6)c6ccc7c(c8ccccc8n7-c7ccccc7)c6c5c4)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C53H34N4/c1-5-15-36(16-6-1)46-34-47(56-53(55-46)39-19-9-3-10-20-39)37-27-25-35(26-28-37)40-29-31-45-44(33-40)50-43(52(54-45)38-17-7-2-8-18-38)30-32-49-51(50)42-23-13-14-24-48(42)57(49)41-21-11-4-12-22-41/h1-34H
• InChIKey: QSQRWLKEDSOXGX-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	13.61
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 19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

The IUPAC name of 19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene (CID 166584415) is 19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene.

What is the SMILES notation for 19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

The canonical SMILES for 19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene is c1ccc(-c2cc(-c3ccc(-c4ccc5nc(-c6ccccc6)c6ccc7c(c8ccccc8n7-c7ccccc7)c6c5c4)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

The InChIKey is QSQRWLKEDSOXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c1-5-15-36(16-6-1)46-34-47(56-53(55-46)39-19-9-3-10-20-39)37-27-25-35(26-28-37)40-29-31-45-44(33-40)50-43(52(54-45)38-17-7-2-8-18-38)30-32-49-51(50)42-23-13-14-24-48(42)57(49)41-21-11-4-12-22-41/h1-34H.

What are the key properties of 19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene has a molecular weight of 726.88 g/mol, XLogP of 13.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,14-diphenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene is sourced from PubChem (CID 166584415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).