2-N-(3,4-difluorocyclohexa-1,5-dien-1-yl)-8-N-(4,5-difluorocyclohexa-1,3-dien-1-yl)-8-N-[9-(4-ethenylcyclohexa-2,4-dien-1-yl)-9-(4-fluorocyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-2-N-[9-(4-ethenylcyclohexa-1,5-dien-1-yl)-9-(4-fluorocyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilole-2,8-diamine

C80H76F6N2Si — CID 174318771

About 2-N-(3,4-difluorocyclohexa-1,5-dien-1-yl)-8-N-(4,5-difluorocyclohexa-1,3-dien-1-yl)-8-N-[9-(4-ethenylcyclohexa-2,4-dien-1-yl)-9-(4-fluorocyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-2-N-[9-(4-ethenylcyclohexa-1,5-dien-1-yl)-9-(4-fluorocyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilole-2,8-diamine

2-N-(3,4-difluorocyclohexa-1,5-dien-1-yl)-8-N-(4,5-difluorocyclohexa-1,3-dien-1-yl)-8-N-[9-(4-ethenylcyclohexa-2,4-dien-1-yl)-9-(4-fluorocyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-2-N-[9-(4-ethenylcyclohexa-1,5-dien-1-yl)-9-(4-fluorocyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilole-2,8-diamine (PubChem CID 174318771) has the molecular formula C80H76F6N2Si and a molecular weight of 1207.58 g/mol. Its IUPAC name is 2-N-(3,4-difluorocyclohexa-1,5-dien-1-yl)-8-N-(4,5-difluorocyclohexa-1,3-dien-1-yl)-8-N-[9-(4-ethenylcyclohexa-2,4-dien-1-yl)-9-(4-fluorocyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-2-N-[9-(4-ethenylcyclohexa-1,5-dien-1-yl)-9-(4-fluorocyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilole-2,8-diamine.

Molecular Properties

• Compound Name: 2-N-(3,4-difluorocyclohexa-1,5-dien-1-yl)-8-N-(4,5-difluorocyclohexa-1,3-dien-1-yl)-8-N-[9-(4-ethenylcyclohexa-2,4-dien-1-yl)-9-(4-fluorocyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-2-N-[9-(4-ethenylcyclohexa-1,5-dien-1-yl)-9-(4-fluorocyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilole-2,8-diamine
• PubChem CID: 174318771
• Molecular Formula: C80H76F6N2Si
• Molecular Weight: 1207.58 g/mol
• Exact Mass: 1206.57
• IUPAC Name: 2-N-(3,4-difluorocyclohexa-1,5-dien-1-yl)-8-N-(4,5-difluorocyclohexa-1,3-dien-1-yl)-8-N-[9-(4-ethenylcyclohexa-2,4-dien-1-yl)-9-(4-fluorocyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-2-N-[9-(4-ethenylcyclohexa-1,5-dien-1-yl)-9-(4-fluorocyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilole-2,8-diamine
• SMILES: C=CC1=CCC(C2(C3C=CC(F)=CC3)C3C=CC=CC3C3C=CC(N(C4=CC=C(F)C(F)C4)c4ccc5c(c4)-c4cc(N(C6=CC(F)C(F)C=C6)C6=CC7C(C=C6)C6C=CC=CC6C7(C6=CCC(C=C)C=C6)C6CC=C(F)CC6)ccc4[Si]5(C)C)=CC32)C=C1
• InChI: InChI=1S/C80H76F6N2Si/c1-5-49-15-19-51(20-16-49)79(53-23-27-55(81)28-24-53)69-13-9-7-11-63(69)65-37-31-59(45-71(65)79)87(61-33-39-73(83)75(85)47-61)57-35-41-77-67(43-57)68-44-58(36-42-78(68)89(77,3)4)88(62-34-40-74(84)76(86)48-62)60-32-38-66-64-12-8-10-14-70(64)80(72(66)46-60,54-25-29-56(82)30-26-54)52-21-17-50(6-2)18-22-52/h5-17,19,21-23,27-29,31-46,48,50-51,53-54,63-66,69-72,74-76H,1-2,18,20,24-26,30,47H2,3-4H3
• InChIKey: MXZLBOXHINCBOZ-UHFFFAOYSA-N
• XLogP: 19.26
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1207.58
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-difluorocyclohexa-1,5-dien-1-yl)-8-N-(4,5-difluorocyclohexa-1,3-dien-1-yl)-8-N-[9-(4-ethenylcyclohexa-2,4-dien-1-yl)-9-(4-fluorocyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-2-N-[9-(4-ethenylcyclohexa-1,5-dien-1-yl)-9-(4-fluorocyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilole-2,8-diamine?

The IUPAC name of 2-N-(3,4-difluorocyclohexa-1,5-dien-1-yl)-8-N-(4,5-difluorocyclohexa-1,3-dien-1-yl)-8-N-[9-(4-ethenylcyclohexa-2,4-dien-1-yl)-9-(4-fluorocyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-2-N-[9-(4-ethenylcyclohexa-1,5-dien-1-yl)-9-(4-fluorocyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilole-2,8-diamine (CID 174318771) is 2-N-(3,4-difluorocyclohexa-1,5-dien-1-yl)-8-N-(4,5-difluorocyclohexa-1,3-dien-1-yl)-8-N-[9-(4-ethenylcyclohexa-2,4-dien-1-yl)-9-(4-fluorocyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-2-N-[9-(4-ethenylcyclohexa-1,5-dien-1-yl)-9-(4-fluorocyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilole-2,8-diamine.

What is the SMILES notation for 2-N-(3,4-difluorocyclohexa-1,5-dien-1-yl)-8-N-(4,5-difluorocyclohexa-1,3-dien-1-yl)-8-N-[9-(4-ethenylcyclohexa-2,4-dien-1-yl)-9-(4-fluorocyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-2-N-[9-(4-ethenylcyclohexa-1,5-dien-1-yl)-9-(4-fluorocyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilole-2,8-diamine?

The canonical SMILES for 2-N-(3,4-difluorocyclohexa-1,5-dien-1-yl)-8-N-(4,5-difluorocyclohexa-1,3-dien-1-yl)-8-N-[9-(4-ethenylcyclohexa-2,4-dien-1-yl)-9-(4-fluorocyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-2-N-[9-(4-ethenylcyclohexa-1,5-dien-1-yl)-9-(4-fluorocyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilole-2,8-diamine is C=CC1=CCC(C2(C3C=CC(F)=CC3)C3C=CC=CC3C3C=CC(N(C4=CC=C(F)C(F)C4)c4ccc5c(c4)-c4cc(N(C6=CC(F)C(F)C=C6)C6=CC7C(C=C6)C6C=CC=CC6C7(C6=CCC(C=C)C=C6)C6CC=C(F)CC6)ccc4[Si]5(C)C)=CC32)C=C1.

What is the InChIKey of 2-N-(3,4-difluorocyclohexa-1,5-dien-1-yl)-8-N-(4,5-difluorocyclohexa-1,3-dien-1-yl)-8-N-[9-(4-ethenylcyclohexa-2,4-dien-1-yl)-9-(4-fluorocyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-2-N-[9-(4-ethenylcyclohexa-1,5-dien-1-yl)-9-(4-fluorocyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilole-2,8-diamine?

The InChIKey is MXZLBOXHINCBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H76F6N2Si/c1-5-49-15-19-51(20-16-49)79(53-23-27-55(81)28-24-53)69-13-9-7-11-63(69)65-37-31-59(45-71(65)79)87(61-33-39-73(83)75(85)47-61)57-35-41-77-67(43-57)68-44-58(36-42-78(68)89(77,3)4)88(62-34-40-74(84)76(86)48-62)60-32-38-66-64-12-8-10-14-70(64)80(72(66)46-60,54-25-29-56(82)30-26-54)52-21-17-50(6-2)18-22-52/h5-17,19,21-23,27-29,31-46,48,50-51,53-54,63-66,69-72,74-76H,1-2,18,20,24-26,30,47H2,3-4H3.

What are the key properties of 2-N-(3,4-difluorocyclohexa-1,5-dien-1-yl)-8-N-(4,5-difluorocyclohexa-1,3-dien-1-yl)-8-N-[9-(4-ethenylcyclohexa-2,4-dien-1-yl)-9-(4-fluorocyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-2-N-[9-(4-ethenylcyclohexa-1,5-dien-1-yl)-9-(4-fluorocyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilole-2,8-diamine?

2-N-(3,4-difluorocyclohexa-1,5-dien-1-yl)-8-N-(4,5-difluorocyclohexa-1,3-dien-1-yl)-8-N-[9-(4-ethenylcyclohexa-2,4-dien-1-yl)-9-(4-fluorocyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-2-N-[9-(4-ethenylcyclohexa-1,5-dien-1-yl)-9-(4-fluorocyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilole-2,8-diamine has a molecular weight of 1207.58 g/mol, XLogP of 19.26, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(3,4-difluorocyclohexa-1,5-dien-1-yl)-8-N-(4,5-difluorocyclohexa-1,3-dien-1-yl)-8-N-[9-(4-ethenylcyclohexa-2,4-dien-1-yl)-9-(4-fluorocyclohexa-2,4-dien-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-2-N-[9-(4-ethenylcyclohexa-1,5-dien-1-yl)-9-(4-fluorocyclohex-3-en-1-yl)-4a,4b,8a,9a-tetrahydrofluoren-2-yl]-5,5-dimethylbenzo[b][1]benzosilole-2,8-diamine is sourced from PubChem (CID 174318771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).