4-(3,9,9-triphenylfluoren-4-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C50H32N2 — CID 155765182

About 4-(3,9,9-triphenylfluoren-4-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

4-(3,9,9-triphenylfluoren-4-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 155765182) has the molecular formula C50H32N2 and a molecular weight of 660.82 g/mol. Its IUPAC name is 4-(3,9,9-triphenylfluoren-4-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 4-(3,9,9-triphenylfluoren-4-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• PubChem CID: 155765182
• Molecular Formula: C50H32N2
• Molecular Weight: 660.82 g/mol
• Exact Mass: 660.26
• IUPAC Name: 4-(3,9,9-triphenylfluoren-4-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• SMILES: c1ccc(-c2ccc3c(c2-c2ccc4c5ccccc5n5c6ccccc6nc5c4c2)-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C50H32N2/c1-4-16-33(17-5-1)37-30-31-43-48(40-23-10-12-24-42(40)50(43,35-18-6-2-7-19-35)36-20-8-3-9-21-36)47(37)34-28-29-38-39-22-11-14-26-45(39)52-46-27-15-13-25-44(46)51-49(52)41(38)32-34/h1-32H
• InChIKey: RVYYEAQLJBFHDJ-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.82
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3,9,9-triphenylfluoren-4-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The IUPAC name of 4-(3,9,9-triphenylfluoren-4-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 155765182) is 4-(3,9,9-triphenylfluoren-4-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

What is the SMILES notation for 4-(3,9,9-triphenylfluoren-4-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The canonical SMILES for 4-(3,9,9-triphenylfluoren-4-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is c1ccc(-c2ccc3c(c2-c2ccc4c5ccccc5n5c6ccccc6nc5c4c2)-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 4-(3,9,9-triphenylfluoren-4-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The InChIKey is RVYYEAQLJBFHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2/c1-4-16-33(17-5-1)37-30-31-43-48(40-23-10-12-24-42(40)50(43,35-18-6-2-7-19-35)36-20-8-3-9-21-36)47(37)34-28-29-38-39-22-11-14-26-45(39)52-46-27-15-13-25-44(46)51-49(52)41(38)32-34/h1-32H.

What are the key properties of 4-(3,9,9-triphenylfluoren-4-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

4-(3,9,9-triphenylfluoren-4-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 660.82 g/mol, XLogP of 12.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,9,9-triphenylfluoren-4-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 155765182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).