N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzofuran-3-amine

C52H34N2OS — CID 129124250

About N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzofuran-3-amine

N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzofuran-3-amine (PubChem CID 129124250) has the molecular formula C52H34N2OS and a molecular weight of 734.92 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzofuran-3-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzofuran-3-amine
• PubChem CID: 129124250
• Molecular Formula: C52H34N2OS
• Molecular Weight: 734.92 g/mol
• Exact Mass: 734.24
• IUPAC Name: N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzofuran-3-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)cc3)c3ccc4c(c3)oc3ccccc34)cc21
• InChI: InChI=1S/C52H34N2OS/c1-52(2)43-15-7-3-11-35(43)36-25-23-33(29-44(36)52)54(34-24-26-38-37-12-5-9-17-46(37)55-47(38)30-34)32-21-19-31(20-22-32)50-42-28-27-40-39-13-6-10-18-48(39)56-51(40)49(42)41-14-4-8-16-45(41)53-50/h3-30H,1-2H3
• InChIKey: SXWPCXGSSSIHGF-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 29.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.92
LogP ≤ 5	15.10
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)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzofuran-3-amine?

The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzofuran-3-amine (CID 129124250) is N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzofuran-3-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzofuran-3-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzofuran-3-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)cc3)c3ccc4c(c3)oc3ccccc34)cc21.

What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzofuran-3-amine?

The InChIKey is SXWPCXGSSSIHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2OS/c1-52(2)43-15-7-3-11-35(43)36-25-23-33(29-44(36)52)54(34-24-26-38-37-12-5-9-17-46(37)55-47(38)30-34)32-21-19-31(20-22-32)50-42-28-27-40-39-13-6-10-18-48(39)56-51(40)49(42)41-14-4-8-16-45(41)53-50/h3-30H,1-2H3.

What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzofuran-3-amine?

N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzofuran-3-amine has a molecular weight of 734.92 g/mol, XLogP of 15.10, 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)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 129124250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).