[2-[10-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate

C57H44N2O4S3 — CID 76687783

About [2-[10-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate

[2-[10-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate (PubChem CID 76687783) has the molecular formula C57H44N2O4S3 and a molecular weight of 917.19 g/mol. Its IUPAC name is [2-[10-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate.

Molecular Properties

• Compound Name: [2-[10-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate
• PubChem CID: 76687783
• Molecular Formula: C57H44N2O4S3
• Molecular Weight: 917.19 g/mol
• Exact Mass: 916.25
• IUPAC Name: [2-[10-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4sc(-c5cc6c(s5)-c5sc(C=C(C#N)OC=O)cc5C6(C)C)c5c4OCCO5)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
• InChI: InChI=1S/C57H44N2O4S3/c1-55(2)42-13-9-7-11-38(42)40-21-19-34(25-44(40)55)59(35-20-22-41-39-12-8-10-14-43(39)56(3,4)45(41)26-35)33-17-15-32(16-18-33)51-49-50(62-24-23-61-49)54(66-51)48-29-47-53(65-48)52-46(57(47,5)6)28-37(64-52)27-36(30-58)63-31-60/h7-22,25-29,31H,23-24H2,1-6H3
• InChIKey: BHPAFIODHMFZGI-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 71.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.19
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[10-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate?

The IUPAC name of [2-[10-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate (CID 76687783) is [2-[10-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate.

What is the SMILES notation for [2-[10-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate?

The canonical SMILES for [2-[10-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4sc(-c5cc6c(s5)-c5sc(C=C(C#N)OC=O)cc5C6(C)C)c5c4OCCO5)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.

What is the InChIKey of [2-[10-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate?

The InChIKey is BHPAFIODHMFZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H44N2O4S3/c1-55(2)42-13-9-7-11-38(42)40-21-19-34(25-44(40)55)59(35-20-22-41-39-12-8-10-14-43(39)56(3,4)45(41)26-35)33-17-15-32(16-18-33)51-49-50(62-24-23-61-49)54(66-51)48-29-47-53(65-48)52-46(57(47,5)6)28-37(64-52)27-36(30-58)63-31-60/h7-22,25-29,31H,23-24H2,1-6H3.

What are the key properties of [2-[10-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate?

[2-[10-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate has a molecular weight of 917.19 g/mol, XLogP of 15.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[10-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1-cyanoethenyl] formate is sourced from PubChem (CID 76687783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).