14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C41H25N3S — CID 129122771

About 14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 129122771) has the molecular formula C41H25N3S and a molecular weight of 591.74 g/mol. Its IUPAC name is 14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 129122771
• Molecular Formula: C41H25N3S
• Molecular Weight: 591.74 g/mol
• Exact Mass: 591.18
• IUPAC Name: 14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4nc5ccccc5c5cc6c(cc45)sc4ccccc46)c3)n2)cc1
• InChI: InChI=1S/C41H25N3S/c1-3-12-26(13-4-1)36-25-37(27-14-5-2-6-15-27)44-41(43-36)29-17-11-16-28(22-29)40-34-24-39-33(31-19-8-10-21-38(31)45-39)23-32(34)30-18-7-9-20-35(30)42-40/h1-25H
• InChIKey: JNQGYDRLEXBLSR-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.74
LogP ≤ 5	11.21
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-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 129122771) is 14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4nc5ccccc5c5cc6c(cc45)sc4ccccc46)c3)n2)cc1.

What is the InChIKey of 14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is JNQGYDRLEXBLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3S/c1-3-12-26(13-4-1)36-25-37(27-14-5-2-6-15-27)44-41(43-36)29-17-11-16-28(22-29)40-34-24-39-33(31-19-8-10-21-38(31)45-39)23-32(34)30-18-7-9-20-35(30)42-40/h1-25H.

What are the key properties of 14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 591.74 g/mol, XLogP of 11.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-thia-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 129122771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).