7-N-[3,6-difluoro-4-(4-fluorocyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]-3-N-[2,5-difluoro-4-(4-fluorophenyl)phenyl]-3-N-[9-(3,6-dimethylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,5-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-7-N-[9-(2,5-dimethylphenyl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-4a,7,8,9a-tetrahydrofluoren-2-yl]-4a,9b-dihydrodibenzofuran-3,7-diamine

C106H98F6N2O3 — CID 174319685

About 7-N-[3,6-difluoro-4-(4-fluorocyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]-3-N-[2,5-difluoro-4-(4-fluorophenyl)phenyl]-3-N-[9-(3,6-dimethylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,5-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-7-N-[9-(2,5-dimethylphenyl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-4a,7,8,9a-tetrahydrofluoren-2-yl]-4a,9b-dihydrodibenzofuran-3,7-diamine

7-N-[3,6-difluoro-4-(4-fluorocyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]-3-N-[2,5-difluoro-4-(4-fluorophenyl)phenyl]-3-N-[9-(3,6-dimethylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,5-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-7-N-[9-(2,5-dimethylphenyl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-4a,7,8,9a-tetrahydrofluoren-2-yl]-4a,9b-dihydrodibenzofuran-3,7-diamine (PubChem CID 174319685) has the molecular formula C106H98F6N2O3 and a molecular weight of 1561.95 g/mol. Its IUPAC name is 7-N-[3,6-difluoro-4-(4-fluorocyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]-3-N-[2,5-difluoro-4-(4-fluorophenyl)phenyl]-3-N-[9-(3,6-dimethylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,5-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-7-N-[9-(2,5-dimethylphenyl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-4a,7,8,9a-tetrahydrofluoren-2-yl]-4a,9b-dihydrodibenzofuran-3,7-diamine.

Molecular Properties

• Compound Name: 7-N-[3,6-difluoro-4-(4-fluorocyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]-3-N-[2,5-difluoro-4-(4-fluorophenyl)phenyl]-3-N-[9-(3,6-dimethylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,5-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-7-N-[9-(2,5-dimethylphenyl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-4a,7,8,9a-tetrahydrofluoren-2-yl]-4a,9b-dihydrodibenzofuran-3,7-diamine
• PubChem CID: 174319685
• Molecular Formula: C106H98F6N2O3
• Molecular Weight: 1561.95 g/mol
• Exact Mass: 1560.75
• IUPAC Name: 7-N-[3,6-difluoro-4-(4-fluorocyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]-3-N-[2,5-difluoro-4-(4-fluorophenyl)phenyl]-3-N-[9-(3,6-dimethylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,5-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-7-N-[9-(2,5-dimethylphenyl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-4a,7,8,9a-tetrahydrofluoren-2-yl]-4a,9b-dihydrodibenzofuran-3,7-diamine
• SMILES: C=CC1=CCC(OC2=CC=C(C3(c4cc(C)ccc4C)C4=C(C=CCC4)C4C=CC(N(C5=CC(F)=C(C6=CCC(F)CC6)CC5F)c5ccc6c(c5)OC5C=C(N(C7=CC8=C(CC7)C7=C(CCC=C7)C8(C7=CCC(OC8=CC=C(C=C)CC8)C=C7)C7=CC(C)=CCC7C)c7cc(F)c(-c8ccc(F)cc8)cc7F)C=CC65)=CC43)CC2)C=C1
• InChI: InChI=1S/C106H98F6N2O3/c1-7-67-21-41-79(42-22-67)115-81-45-29-71(30-46-81)105(93-53-63(3)17-19-65(93)5)91-15-11-9-13-83(91)85-49-37-75(55-95(85)105)113(101-61-97(109)89(59-99(101)111)69-25-33-73(107)34-26-69)77-39-51-87-88-52-40-78(58-104(88)117-103(87)57-77)114(102-62-98(110)90(60-100(102)112)70-27-35-74(108)36-28-70)76-38-50-86-84-14-10-12-16-92(84)106(96(86)56-76,94-54-64(4)18-20-66(94)6)72-31-47-82(48-32-72)116-80-43-23-68(8-2)24-44-80/h7-10,13-14,17-19,21-23,25,27-29,31-32,35-37,39-41,43,45,47,49,51-58,60-62,66,73,79,82,85,88,95,99,104H,1-2,11-12,15-16,20,24,26,30,33-34,38,42,44,46,48,50,59H2,3-6H3
• InChIKey: HQTQDPKGQDWGEE-UHFFFAOYSA-N
• XLogP: 27.24
• TPSA: 34.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1561.95
LogP ≤ 5	27.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-N-[3,6-difluoro-4-(4-fluorocyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]-3-N-[2,5-difluoro-4-(4-fluorophenyl)phenyl]-3-N-[9-(3,6-dimethylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,5-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-7-N-[9-(2,5-dimethylphenyl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-4a,7,8,9a-tetrahydrofluoren-2-yl]-4a,9b-dihydrodibenzofuran-3,7-diamine?

The IUPAC name of 7-N-[3,6-difluoro-4-(4-fluorocyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]-3-N-[2,5-difluoro-4-(4-fluorophenyl)phenyl]-3-N-[9-(3,6-dimethylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,5-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-7-N-[9-(2,5-dimethylphenyl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-4a,7,8,9a-tetrahydrofluoren-2-yl]-4a,9b-dihydrodibenzofuran-3,7-diamine (CID 174319685) is 7-N-[3,6-difluoro-4-(4-fluorocyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]-3-N-[2,5-difluoro-4-(4-fluorophenyl)phenyl]-3-N-[9-(3,6-dimethylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,5-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-7-N-[9-(2,5-dimethylphenyl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-4a,7,8,9a-tetrahydrofluoren-2-yl]-4a,9b-dihydrodibenzofuran-3,7-diamine.

What is the SMILES notation for 7-N-[3,6-difluoro-4-(4-fluorocyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]-3-N-[2,5-difluoro-4-(4-fluorophenyl)phenyl]-3-N-[9-(3,6-dimethylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,5-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-7-N-[9-(2,5-dimethylphenyl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-4a,7,8,9a-tetrahydrofluoren-2-yl]-4a,9b-dihydrodibenzofuran-3,7-diamine?

The canonical SMILES for 7-N-[3,6-difluoro-4-(4-fluorocyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]-3-N-[2,5-difluoro-4-(4-fluorophenyl)phenyl]-3-N-[9-(3,6-dimethylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,5-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-7-N-[9-(2,5-dimethylphenyl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-4a,7,8,9a-tetrahydrofluoren-2-yl]-4a,9b-dihydrodibenzofuran-3,7-diamine is C=CC1=CCC(OC2=CC=C(C3(c4cc(C)ccc4C)C4=C(C=CCC4)C4C=CC(N(C5=CC(F)=C(C6=CCC(F)CC6)CC5F)c5ccc6c(c5)OC5C=C(N(C7=CC8=C(CC7)C7=C(CCC=C7)C8(C7=CCC(OC8=CC=C(C=C)CC8)C=C7)C7=CC(C)=CCC7C)c7cc(F)c(-c8ccc(F)cc8)cc7F)C=CC65)=CC43)CC2)C=C1.

What is the InChIKey of 7-N-[3,6-difluoro-4-(4-fluorocyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]-3-N-[2,5-difluoro-4-(4-fluorophenyl)phenyl]-3-N-[9-(3,6-dimethylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,5-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-7-N-[9-(2,5-dimethylphenyl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-4a,7,8,9a-tetrahydrofluoren-2-yl]-4a,9b-dihydrodibenzofuran-3,7-diamine?

The InChIKey is HQTQDPKGQDWGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H98F6N2O3/c1-7-67-21-41-79(42-22-67)115-81-45-29-71(30-46-81)105(93-53-63(3)17-19-65(93)5)91-15-11-9-13-83(91)85-49-37-75(55-95(85)105)113(101-61-97(109)89(59-99(101)111)69-25-33-73(107)34-26-69)77-39-51-87-88-52-40-78(58-104(88)117-103(87)57-77)114(102-62-98(110)90(60-100(102)112)70-27-35-74(108)36-28-70)76-38-50-86-84-14-10-12-16-92(84)106(96(86)56-76,94-54-64(4)18-20-66(94)6)72-31-47-82(48-32-72)116-80-43-23-68(8-2)24-44-80/h7-10,13-14,17-19,21-23,25,27-29,31-32,35-37,39-41,43,45,47,49,51-58,60-62,66,73,79,82,85,88,95,99,104H,1-2,11-12,15-16,20,24,26,30,33-34,38,42,44,46,48,50,59H2,3-6H3.

What are the key properties of 7-N-[3,6-difluoro-4-(4-fluorocyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]-3-N-[2,5-difluoro-4-(4-fluorophenyl)phenyl]-3-N-[9-(3,6-dimethylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,5-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-7-N-[9-(2,5-dimethylphenyl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-4a,7,8,9a-tetrahydrofluoren-2-yl]-4a,9b-dihydrodibenzofuran-3,7-diamine?

7-N-[3,6-difluoro-4-(4-fluorocyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]-3-N-[2,5-difluoro-4-(4-fluorophenyl)phenyl]-3-N-[9-(3,6-dimethylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,5-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-7-N-[9-(2,5-dimethylphenyl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-4a,7,8,9a-tetrahydrofluoren-2-yl]-4a,9b-dihydrodibenzofuran-3,7-diamine has a molecular weight of 1561.95 g/mol, XLogP of 27.24, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[3,6-difluoro-4-(4-fluorocyclohexen-1-yl)cyclohexa-1,3-dien-1-yl]-3-N-[2,5-difluoro-4-(4-fluorophenyl)phenyl]-3-N-[9-(3,6-dimethylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-1,5-dien-1-yl]-3,4,7,8-tetrahydrofluoren-2-yl]-7-N-[9-(2,5-dimethylphenyl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)oxycyclohexa-1,3-dien-1-yl]-4a,7,8,9a-tetrahydrofluoren-2-yl]-4a,9b-dihydrodibenzofuran-3,7-diamine is sourced from PubChem (CID 174319685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).