25-(9-phenyl-9H-fluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

C43H27N — CID 126720209

About 25-(9-phenyl-9H-fluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

25-(9-phenyl-9H-fluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (PubChem CID 126720209) has the molecular formula C43H27N and a molecular weight of 557.70 g/mol. Its IUPAC name is 25-(9-phenyl-9H-fluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 25-(9-phenyl-9H-fluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
• PubChem CID: 126720209
• Molecular Formula: C43H27N
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.21
• IUPAC Name: 25-(9-phenyl-9H-fluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
• SMILES: c1ccc(C2c3ccccc3-c3cc(-n4c5ccc6ccccc6c5c5c6ccccc6c6ccccc6c54)ccc32)cc1
• InChI: InChI=1S/C43H27N/c1-2-13-28(14-3-1)40-34-19-9-7-18-33(34)38-26-29(23-24-36(38)40)44-39-25-22-27-12-4-5-15-30(27)41(39)42-35-20-10-6-16-31(35)32-17-8-11-21-37(32)43(42)44/h1-26,40H
• InChIKey: ITIVXHAQSSYVRK-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-(9-phenyl-9H-fluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?

The IUPAC name of 25-(9-phenyl-9H-fluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (CID 126720209) is 25-(9-phenyl-9H-fluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.

What is the SMILES notation for 25-(9-phenyl-9H-fluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?

The canonical SMILES for 25-(9-phenyl-9H-fluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is c1ccc(C2c3ccccc3-c3cc(-n4c5ccc6ccccc6c5c5c6ccccc6c6ccccc6c54)ccc32)cc1.

What is the InChIKey of 25-(9-phenyl-9H-fluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?

The InChIKey is ITIVXHAQSSYVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N/c1-2-13-28(14-3-1)40-34-19-9-7-18-33(34)38-26-29(23-24-36(38)40)44-39-25-22-27-12-4-5-15-30(27)41(39)42-35-20-10-6-16-31(35)32-17-8-11-21-37(32)43(42)44/h1-26,40H.

What are the key properties of 25-(9-phenyl-9H-fluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?

25-(9-phenyl-9H-fluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene has a molecular weight of 557.70 g/mol, XLogP of 11.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(9-phenyl-9H-fluoren-3-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is sourced from PubChem (CID 126720209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).