11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-naphthalen-2-yl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

C51H31N3S — CID 138513068

About 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-naphthalen-2-yl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-naphthalen-2-yl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (PubChem CID 138513068) has the molecular formula C51H31N3S and a molecular weight of 717.90 g/mol. Its IUPAC name is 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-naphthalen-2-yl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-naphthalen-2-yl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• PubChem CID: 138513068
• Molecular Formula: C51H31N3S
• Molecular Weight: 717.90 g/mol
• Exact Mass: 717.22
• IUPAC Name: 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-naphthalen-2-yl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2cc(-c3ccc(-c4cc5c(-c6ccc7ccccc7c6)nc6ccccc6c5c5c4sc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C51H31N3S/c1-3-14-34(15-4-1)44-31-45(54-51(53-44)36-16-5-2-6-17-36)35-26-24-33(25-27-35)41-30-42-47(48-40-20-10-12-22-46(40)55-50(41)48)39-19-9-11-21-43(39)52-49(42)38-28-23-32-13-7-8-18-37(32)29-38/h1-31H
• InChIKey: PIVDBFYBEXEPKR-UHFFFAOYSA-N
• XLogP: 14.03
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.90
LogP ≤ 5	14.03
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-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-naphthalen-2-yl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The IUPAC name of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-naphthalen-2-yl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 138513068) is 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-naphthalen-2-yl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

What is the SMILES notation for 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-naphthalen-2-yl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The canonical SMILES for 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-naphthalen-2-yl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is c1ccc(-c2cc(-c3ccc(-c4cc5c(-c6ccc7ccccc7c6)nc6ccccc6c5c5c4sc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-naphthalen-2-yl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The InChIKey is PIVDBFYBEXEPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S/c1-3-14-34(15-4-1)44-31-45(54-51(53-44)36-16-5-2-6-17-36)35-26-24-33(25-27-35)41-30-42-47(48-40-20-10-12-22-46(40)55-50(41)48)39-19-9-11-21-43(39)52-49(42)38-28-23-32-13-7-8-18-37(32)29-38/h1-31H.

What are the key properties of 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-naphthalen-2-yl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-naphthalen-2-yl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene has a molecular weight of 717.90 g/mol, XLogP of 14.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-14-naphthalen-2-yl-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is sourced from PubChem (CID 138513068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).