N-(9,9-dimethylfluoren-2-yl)-8-pyridin-2-yl-N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)dibenzofuran-2-amine

C56H36N2OS — CID 146494526

About N-(9,9-dimethylfluoren-2-yl)-8-pyridin-2-yl-N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)dibenzofuran-2-amine

N-(9,9-dimethylfluoren-2-yl)-8-pyridin-2-yl-N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)dibenzofuran-2-amine (PubChem CID 146494526) has the molecular formula C56H36N2OS and a molecular weight of 784.98 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-8-pyridin-2-yl-N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)dibenzofuran-2-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-2-yl)-8-pyridin-2-yl-N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)dibenzofuran-2-amine
• PubChem CID: 146494526
• Molecular Formula: C56H36N2OS
• Molecular Weight: 784.98 g/mol
• Exact Mass: 784.25
• IUPAC Name: N-(9,9-dimethylfluoren-2-yl)-8-pyridin-2-yl-N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)dibenzofuran-2-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc4oc5ccc(-c6ccccn6)cc5c4c3)c3ccc4c(c3)c3ccccc3c3cc5c(cc43)sc3ccccc35)cc21
• InChI: InChI=1S/C56H36N2OS/c1-56(2)49-15-7-5-13-40(49)41-23-20-36(30-50(41)56)58(35-21-25-53-47(29-35)46-27-33(18-24-52(46)59-53)51-16-9-10-26-57-51)34-19-22-39-43(28-34)37-11-3-4-12-38(37)44-31-48-42-14-6-8-17-54(42)60-55(48)32-45(39)44/h3-32H,1-2H3
• InChIKey: KNVVSTTWRKGIER-UHFFFAOYSA-N
• XLogP: 16.25
• TPSA: 29.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.98
LogP ≤ 5	16.25
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 N-(9,9-dimethylfluoren-2-yl)-8-pyridin-2-yl-N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)dibenzofuran-2-amine?

The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-8-pyridin-2-yl-N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)dibenzofuran-2-amine (CID 146494526) is N-(9,9-dimethylfluoren-2-yl)-8-pyridin-2-yl-N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)dibenzofuran-2-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-8-pyridin-2-yl-N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)dibenzofuran-2-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-8-pyridin-2-yl-N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)dibenzofuran-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4oc5ccc(-c6ccccn6)cc5c4c3)c3ccc4c(c3)c3ccccc3c3cc5c(cc43)sc3ccccc35)cc21.

What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-8-pyridin-2-yl-N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)dibenzofuran-2-amine?

The InChIKey is KNVVSTTWRKGIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2OS/c1-56(2)49-15-7-5-13-40(49)41-23-20-36(30-50(41)56)58(35-21-25-53-47(29-35)46-27-33(18-24-52(46)59-53)51-16-9-10-26-57-51)34-19-22-39-43(28-34)37-11-3-4-12-38(37)44-31-48-42-14-6-8-17-54(42)60-55(48)32-45(39)44/h3-32H,1-2H3.

What are the key properties of N-(9,9-dimethylfluoren-2-yl)-8-pyridin-2-yl-N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)dibenzofuran-2-amine?

N-(9,9-dimethylfluoren-2-yl)-8-pyridin-2-yl-N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)dibenzofuran-2-amine has a molecular weight of 784.98 g/mol, XLogP of 16.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-2-yl)-8-pyridin-2-yl-N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)dibenzofuran-2-amine is sourced from PubChem (CID 146494526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).