14-(9,9-dimethylfluoren-2-yl)-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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

C55H36N4S — CID 138513055

About 14-(9,9-dimethylfluoren-2-yl)-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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

14-(9,9-dimethylfluoren-2-yl)-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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 138513055) has the molecular formula C55H36N4S and a molecular weight of 784.99 g/mol. Its IUPAC name is 14-(9,9-dimethylfluoren-2-yl)-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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: 14-(9,9-dimethylfluoren-2-yl)-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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: 138513055
• Molecular Formula: C55H36N4S
• Molecular Weight: 784.99 g/mol
• Exact Mass: 784.27
• IUPAC Name: 14-(9,9-dimethylfluoren-2-yl)-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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: CC1(C)c2ccccc2-c2ccc(-c3nc4ccccc4c4c3cc(-c3ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc3)c3sc5ccccc5c34)cc21
• InChI: InChI=1S/C55H36N4S/c1-55(2)44-22-12-9-19-38(44)39-30-29-37(31-45(39)55)50-43-32-42(51-49(41-21-11-14-24-47(41)60-51)48(43)40-20-10-13-23-46(40)56-50)33-25-27-36(28-26-33)54-58-52(34-15-5-3-6-16-34)57-53(59-54)35-17-7-4-8-18-35/h3-32H,1-2H3
• InChIKey: YQGJKMKMVXGTQC-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.99
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-(9,9-dimethylfluoren-2-yl)-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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 14-(9,9-dimethylfluoren-2-yl)-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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 138513055) is 14-(9,9-dimethylfluoren-2-yl)-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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 14-(9,9-dimethylfluoren-2-yl)-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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 14-(9,9-dimethylfluoren-2-yl)-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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 CC1(C)c2ccccc2-c2ccc(-c3nc4ccccc4c4c3cc(-c3ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc3)c3sc5ccccc5c34)cc21.

What is the InChIKey of 14-(9,9-dimethylfluoren-2-yl)-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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 YQGJKMKMVXGTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N4S/c1-55(2)44-22-12-9-19-38(44)39-30-29-37(31-45(39)55)50-43-32-42(51-49(41-21-11-14-24-47(41)60-51)48(43)40-20-10-13-23-46(40)56-50)33-25-27-36(28-26-33)54-58-52(34-15-5-3-6-16-34)57-53(59-54)35-17-7-4-8-18-35/h3-32H,1-2H3.

What are the key properties of 14-(9,9-dimethylfluoren-2-yl)-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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?

14-(9,9-dimethylfluoren-2-yl)-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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 784.99 g/mol, XLogP of 14.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(9,9-dimethylfluoren-2-yl)-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)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 138513055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).