2-N-[9-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohex-3-en-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,4b,8a-tetrahydrofluoren-2-yl]-8-N-[9-(3,6-dimethylcyclohex-3-en-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4a,9a-dihydrofluoren-2-yl]-8-N-(4-fluorocyclohexa-1,3-dien-1-yl)-2-N-(4-fluorophenyl)-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine

C94H96F2N2O — CID 174319029

IUPAC2-N-[9-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohex-3-en-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,4b,8a-tetrahydrofluoren-2-yl]-8-N-[9-(3,6-dimethylcyclohex-3-en-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4a,9a-dihydrofluoren-2-yl]-8-N-(4-fluorocyclohexa-1,3-dien-1-yl)-2-N-(4-fluorophenyl)-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine
SMILESC=CC1=CCC(C2=CCC(C3(C4CC(C)=CCC4C)c4ccccc4C4C=CC(N(C5=CC6C7=C(CCC(N(c8ccc(F)cc8)C8C=CC9=C(C8)C(C8C=CC(C%10CC=C(C=C)CC%10)=CC8)(C8CC(C)=CC=C8C)C8C=CC=CC98)=C7)OC6C=C5)C5=CC=C(F)CC5)=CC43)C=C2)C=C1
InChIInChI=1S/C94H96F2N2O/c1-7-63-21-25-65(26-22-63)67-29-33-69(34-30-67)93(87-53-59(3)17-19-61(87)5)85-15-11-9-13-79(85)81-49-45-77(57-89(81)93)97(73-41-37-71(95)38-42-73)75-47-51-91-83(55-75)84-56-76(48-52-92(84)99-91)98(74-43-39-72(96)40-44-74)78-46-50-82-80-14-10-12-16-86(80)94(90(82)58-78,88-54-60(4)18-20-62(88)6)70-35-31-68(32-36-70)66-27-23-64(8-2)24-28-66/h7-19,21,23-24,27,29-33,35,37-39,41-43,45-46,48-50,52,55-56,58,62,65-66,69-70,77,79,82,84-85,87-88,90,92H,1-2,20,22,25-26,28,34,36,40,44,47,51,53-54,57H2,3-6H3
InChIKeyPZSIGIKKQMEOSR-UHFFFAOYSA-N
MW1307.81 g/mol
LogP23.47
Rot. Bonds14

About 2-N-[9-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohex-3-en-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,4b,8a-tetrahydrofluoren-2-yl]-8-N-[9-(3,6-dimethylcyclohex-3-en-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4a,9a-dihydrofluoren-2-yl]-8-N-(4-fluorocyclohexa-1,3-dien-1-yl)-2-N-(4-fluorophenyl)-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine

2-N-[9-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohex-3-en-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,4b,8a-tetrahydrofluoren-2-yl]-8-N-[9-(3,6-dimethylcyclohex-3-en-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4a,9a-dihydrofluoren-2-yl]-8-N-(4-fluorocyclohexa-1,3-dien-1-yl)-2-N-(4-fluorophenyl)-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine (PubChem CID 174319029) has the molecular formula C94H96F2N2O and a molecular weight of 1307.81 g/mol. Its IUPAC name is 2-N-[9-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohex-3-en-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,4b,8a-tetrahydrofluoren-2-yl]-8-N-[9-(3,6-dimethylcyclohex-3-en-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4a,9a-dihydrofluoren-2-yl]-8-N-(4-fluorocyclohexa-1,3-dien-1-yl)-2-N-(4-fluorophenyl)-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine.

Molecular Properties

Compound Name2-N-[9-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohex-3-en-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,4b,8a-tetrahydrofluoren-2-yl]-8-N-[9-(3,6-dimethylcyclohex-3-en-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4a,9a-dihydrofluoren-2-yl]-8-N-(4-fluorocyclohexa-1,3-dien-1-yl)-2-N-(4-fluorophenyl)-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine
PubChem CID174319029
Molecular FormulaC94H96F2N2O
Molecular Weight1307.81 g/mol
Exact Mass1306.75
IUPAC Name2-N-[9-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohex-3-en-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,4b,8a-tetrahydrofluoren-2-yl]-8-N-[9-(3,6-dimethylcyclohex-3-en-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4a,9a-dihydrofluoren-2-yl]-8-N-(4-fluorocyclohexa-1,3-dien-1-yl)-2-N-(4-fluorophenyl)-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine
SMILESC=CC1=CCC(C2=CCC(C3(C4CC(C)=CCC4C)c4ccccc4C4C=CC(N(C5=CC6C7=C(CCC(N(c8ccc(F)cc8)C8C=CC9=C(C8)C(C8C=CC(C%10CC=C(C=C)CC%10)=CC8)(C8CC(C)=CC=C8C)C8C=CC=CC98)=C7)OC6C=C5)C5=CC=C(F)CC5)=CC43)C=C2)C=C1
InChIInChI=1S/C94H96F2N2O/c1-7-63-21-25-65(26-22-63)67-29-33-69(34-30-67)93(87-53-59(3)17-19-61(87)5)85-15-11-9-13-79(85)81-49-45-77(57-89(81)93)97(73-41-37-71(95)38-42-73)75-47-51-91-83(55-75)84-56-76(48-52-92(84)99-91)98(74-43-39-72(96)40-44-74)78-46-50-82-80-14-10-12-16-86(80)94(90(82)58-78,88-54-60(4)18-20-62(88)6)70-35-31-68(32-36-70)66-27-23-64(8-2)24-28-66/h7-19,21,23-24,27,29-33,35,37-39,41-43,45-46,48-50,52,55-56,58,62,65-66,69-70,77,79,82,84-85,87-88,90,92H,1-2,20,22,25-26,28,34,36,40,44,47,51,53-54,57H2,3-6H3
InChIKeyPZSIGIKKQMEOSR-UHFFFAOYSA-N
XLogP23.47
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001307.81
LogP ≤ 523.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-N-[9-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohex-3-en-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,4b,8a-tetrahydrofluoren-2-yl]-8-N-[9-(3,6-dimethylcyclohex-3-en-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4a,9a-dihydrofluoren-2-yl]-8-N-(4-fluorocyclohexa-1,3-dien-1-yl)-2-N-(4-fluorophenyl)-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[9-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohex-3-en-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,4b,8a-tetrahydrofluoren-2-yl]-8-N-[9-(3,6-dimethylcyclohex-3-en-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4a,9a-dihydrofluoren-2-yl]-8-N-(4-fluorocyclohexa-1,3-dien-1-yl)-2-N-(4-fluorophenyl)-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine?
The IUPAC name of 2-N-[9-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohex-3-en-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,4b,8a-tetrahydrofluoren-2-yl]-8-N-[9-(3,6-dimethylcyclohex-3-en-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4a,9a-dihydrofluoren-2-yl]-8-N-(4-fluorocyclohexa-1,3-dien-1-yl)-2-N-(4-fluorophenyl)-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine (CID 174319029) is 2-N-[9-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohex-3-en-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,4b,8a-tetrahydrofluoren-2-yl]-8-N-[9-(3,6-dimethylcyclohex-3-en-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4a,9a-dihydrofluoren-2-yl]-8-N-(4-fluorocyclohexa-1,3-dien-1-yl)-2-N-(4-fluorophenyl)-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine.
What is the SMILES notation for 2-N-[9-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohex-3-en-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,4b,8a-tetrahydrofluoren-2-yl]-8-N-[9-(3,6-dimethylcyclohex-3-en-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4a,9a-dihydrofluoren-2-yl]-8-N-(4-fluorocyclohexa-1,3-dien-1-yl)-2-N-(4-fluorophenyl)-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine?
The canonical SMILES for 2-N-[9-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohex-3-en-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,4b,8a-tetrahydrofluoren-2-yl]-8-N-[9-(3,6-dimethylcyclohex-3-en-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4a,9a-dihydrofluoren-2-yl]-8-N-(4-fluorocyclohexa-1,3-dien-1-yl)-2-N-(4-fluorophenyl)-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine is C=CC1=CCC(C2=CCC(C3(C4CC(C)=CCC4C)c4ccccc4C4C=CC(N(C5=CC6C7=C(CCC(N(c8ccc(F)cc8)C8C=CC9=C(C8)C(C8C=CC(C%10CC=C(C=C)CC%10)=CC8)(C8CC(C)=CC=C8C)C8C=CC=CC98)=C7)OC6C=C5)C5=CC=C(F)CC5)=CC43)C=C2)C=C1.
What is the InChIKey of 2-N-[9-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohex-3-en-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,4b,8a-tetrahydrofluoren-2-yl]-8-N-[9-(3,6-dimethylcyclohex-3-en-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4a,9a-dihydrofluoren-2-yl]-8-N-(4-fluorocyclohexa-1,3-dien-1-yl)-2-N-(4-fluorophenyl)-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine?
The InChIKey is PZSIGIKKQMEOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H96F2N2O/c1-7-63-21-25-65(26-22-63)67-29-33-69(34-30-67)93(87-53-59(3)17-19-61(87)5)85-15-11-9-13-79(85)81-49-45-77(57-89(81)93)97(73-41-37-71(95)38-42-73)75-47-51-91-83(55-75)84-56-76(48-52-92(84)99-91)98(74-43-39-72(96)40-44-74)78-46-50-82-80-14-10-12-16-86(80)94(90(82)58-78,88-54-60(4)18-20-62(88)6)70-35-31-68(32-36-70)66-27-23-64(8-2)24-28-66/h7-19,21,23-24,27,29-33,35,37-39,41-43,45-46,48-50,52,55-56,58,62,65-66,69-70,77,79,82,84-85,87-88,90,92H,1-2,20,22,25-26,28,34,36,40,44,47,51,53-54,57H2,3-6H3.
What are the key properties of 2-N-[9-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohex-3-en-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,4b,8a-tetrahydrofluoren-2-yl]-8-N-[9-(3,6-dimethylcyclohex-3-en-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4a,9a-dihydrofluoren-2-yl]-8-N-(4-fluorocyclohexa-1,3-dien-1-yl)-2-N-(4-fluorophenyl)-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine?
2-N-[9-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohex-3-en-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,4b,8a-tetrahydrofluoren-2-yl]-8-N-[9-(3,6-dimethylcyclohex-3-en-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4a,9a-dihydrofluoren-2-yl]-8-N-(4-fluorocyclohexa-1,3-dien-1-yl)-2-N-(4-fluorophenyl)-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine has a molecular weight of 1307.81 g/mol, XLogP of 23.47, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[9-(2,5-dimethylcyclohexa-2,4-dien-1-yl)-9-[4-(4-ethenylcyclohex-3-en-1-yl)cyclohexa-2,4-dien-1-yl]-1,2,4b,8a-tetrahydrofluoren-2-yl]-8-N-[9-(3,6-dimethylcyclohex-3-en-1-yl)-9-[4-(4-ethenylcyclohexa-2,4-dien-1-yl)cyclohexa-2,4-dien-1-yl]-4a,9a-dihydrofluoren-2-yl]-8-N-(4-fluorocyclohexa-1,3-dien-1-yl)-2-N-(4-fluorophenyl)-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine is sourced from PubChem (CID 174319029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).