11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-14-phenyl-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

C53H33N3S — CID 138513367

About 11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-14-phenyl-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-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-14-phenyl-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 138513367) has the molecular formula C53H33N3S and a molecular weight of 743.94 g/mol. Its IUPAC name is 11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-14-phenyl-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-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-14-phenyl-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: 138513367
• Molecular Formula: C53H33N3S
• Molecular Weight: 743.94 g/mol
• Exact Mass: 743.24
• IUPAC Name: 11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-14-phenyl-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(-c4ccc(-c5cc6c(-c7ccccc7)nc7ccccc7c6c6c5sc5ccccc56)cc4)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C53H33N3S/c1-4-14-37(15-5-1)46-33-47(56-53(55-46)40-18-8-3-9-19-40)38-30-26-35(27-31-38)34-24-28-36(29-25-34)43-32-44-49(50-42-21-11-13-23-48(42)57-52(43)50)41-20-10-12-22-45(41)54-51(44)39-16-6-2-7-17-39/h1-33H
• InChIKey: VGNXUIRVMCMWIO-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.94
LogP ≤ 5	14.55
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-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-14-phenyl-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-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-14-phenyl-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 138513367) is 11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-14-phenyl-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-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-14-phenyl-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-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-14-phenyl-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(-c4ccc(-c5cc6c(-c7ccccc7)nc7ccccc7c6c6c5sc5ccccc56)cc4)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-14-phenyl-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 VGNXUIRVMCMWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3S/c1-4-14-37(15-5-1)46-33-47(56-53(55-46)40-18-8-3-9-19-40)38-30-26-35(27-31-38)34-24-28-36(29-25-34)43-32-44-49(50-42-21-11-13-23-48(42)57-52(43)50)41-20-10-12-22-45(41)54-51(44)39-16-6-2-7-17-39/h1-33H.

What are the key properties of 11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-14-phenyl-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-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-14-phenyl-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 743.94 g/mol, XLogP of 14.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-14-phenyl-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 138513367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).