8-N-[4-[9-(4-tert-butylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-1,2,4a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-2-N-[4-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexen-1-yl]-1,2,4a,4b,8a,9a-hexahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-8-N-[3,6-difluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-2-N-[3,6-difluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine

C122H124F6N2O3 — CID 174319695

IUPAC8-N-[4-[9-(4-tert-butylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-1,2,4a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-2-N-[4-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexen-1-yl]-1,2,4a,4b,8a,9a-hexahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-8-N-[3,6-difluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-2-N-[3,6-difluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine
SMILESC=CC1=CC=C(OC2=CCC(C3(C4=CC=C(C(C)(C)C)CC4)c4ccccc4C4C=CC(C5C=CC(N(C6=CC7C8=C(CCC(N(C9=CCC(C%10C=CC%11C%12C=CC=CC%12C(C%12=CCC(OC%13=CC=C(C=C)CC%13)CC%12)(c%12ccc(C(C)(C)C)cc%12)C%11C%10)C=C9)C9=CC(F)C(c%10ccc(F)cc%10)C=C9F)=C8)OC7C=C6)C6=CC(F)=C(C7=CC=C(F)CC7)CC6F)=CC5)CC43)C=C2)CC1
InChIInChI=1S/C122H124F6N2O3/c1-9-75-19-55-95(56-20-75)131-97-59-41-87(42-60-97)121(85-37-33-83(34-38-85)119(3,4)5)107-17-13-11-15-99(107)101-63-31-81(67-109(101)121)77-27-49-91(50-28-77)129(115-73-111(125)103(71-113(115)127)79-23-45-89(123)46-24-79)93-53-65-117-105(69-93)106-70-94(54-66-118(106)133-117)130(116-74-112(126)104(72-114(116)128)80-25-47-90(124)48-26-80)92-51-29-78(30-52-92)82-32-64-102-100-16-12-14-18-108(100)122(110(102)68-82,86-39-35-84(36-40-86)120(6,7)8)88-43-61-98(62-44-88)132-96-57-21-76(10-2)22-58-96/h9-19,21,23-25,27,29,31-35,37-39,41,43,45-47,49-52,54-55,57,61-64,66,69-71,73-74,77-78,81-82,88,97,99,101-103,106-107,109-111,114,118H,1-2,20,22,26,28,30,36,40,42,44,48,53,56,58-60,65,67-68,72H2,3-8H3
InChIKeyYVIXFTIVOXLWDK-UHFFFAOYSA-N
MW1780.33 g/mol
LogP31.23
Rot. Bonds20

About 8-N-[4-[9-(4-tert-butylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-1,2,4a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-2-N-[4-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexen-1-yl]-1,2,4a,4b,8a,9a-hexahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-8-N-[3,6-difluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-2-N-[3,6-difluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine

8-N-[4-[9-(4-tert-butylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-1,2,4a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-2-N-[4-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexen-1-yl]-1,2,4a,4b,8a,9a-hexahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-8-N-[3,6-difluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-2-N-[3,6-difluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine (PubChem CID 174319695) has the molecular formula C122H124F6N2O3 and a molecular weight of 1780.33 g/mol. Its IUPAC name is 8-N-[4-[9-(4-tert-butylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-1,2,4a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-2-N-[4-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexen-1-yl]-1,2,4a,4b,8a,9a-hexahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-8-N-[3,6-difluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-2-N-[3,6-difluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine.

Molecular Properties

Compound Name8-N-[4-[9-(4-tert-butylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-1,2,4a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-2-N-[4-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexen-1-yl]-1,2,4a,4b,8a,9a-hexahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-8-N-[3,6-difluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-2-N-[3,6-difluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine
PubChem CID174319695
Molecular FormulaC122H124F6N2O3
Molecular Weight1780.33 g/mol
Exact Mass1778.95
IUPAC Name8-N-[4-[9-(4-tert-butylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-1,2,4a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-2-N-[4-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexen-1-yl]-1,2,4a,4b,8a,9a-hexahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-8-N-[3,6-difluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-2-N-[3,6-difluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine
SMILESC=CC1=CC=C(OC2=CCC(C3(C4=CC=C(C(C)(C)C)CC4)c4ccccc4C4C=CC(C5C=CC(N(C6=CC7C8=C(CCC(N(C9=CCC(C%10C=CC%11C%12C=CC=CC%12C(C%12=CCC(OC%13=CC=C(C=C)CC%13)CC%12)(c%12ccc(C(C)(C)C)cc%12)C%11C%10)C=C9)C9=CC(F)C(c%10ccc(F)cc%10)C=C9F)=C8)OC7C=C6)C6=CC(F)=C(C7=CC=C(F)CC7)CC6F)=CC5)CC43)C=C2)CC1
InChIInChI=1S/C122H124F6N2O3/c1-9-75-19-55-95(56-20-75)131-97-59-41-87(42-60-97)121(85-37-33-83(34-38-85)119(3,4)5)107-17-13-11-15-99(107)101-63-31-81(67-109(101)121)77-27-49-91(50-28-77)129(115-73-111(125)103(71-113(115)127)79-23-45-89(123)46-24-79)93-53-65-117-105(69-93)106-70-94(54-66-118(106)133-117)130(116-74-112(126)104(72-114(116)128)80-25-47-90(124)48-26-80)92-51-29-78(30-52-92)82-32-64-102-100-16-12-14-18-108(100)122(110(102)68-82,86-39-35-84(36-40-86)120(6,7)8)88-43-61-98(62-44-88)132-96-57-21-76(10-2)22-58-96/h9-19,21,23-25,27,29,31-35,37-39,41,43,45-47,49-52,54-55,57,61-64,66,69-71,73-74,77-78,81-82,88,97,99,101-103,106-107,109-111,114,118H,1-2,20,22,26,28,30,36,40,42,44,48,53,56,58-60,65,67-68,72H2,3-8H3
InChIKeyYVIXFTIVOXLWDK-UHFFFAOYSA-N
XLogP31.23
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001780.33
LogP ≤ 531.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-N-[4-[9-(4-tert-butylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-1,2,4a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-2-N-[4-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexen-1-yl]-1,2,4a,4b,8a,9a-hexahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-8-N-[3,6-difluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-2-N-[3,6-difluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-[4-[9-(4-tert-butylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-1,2,4a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-2-N-[4-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexen-1-yl]-1,2,4a,4b,8a,9a-hexahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-8-N-[3,6-difluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-2-N-[3,6-difluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine?
The IUPAC name of 8-N-[4-[9-(4-tert-butylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-1,2,4a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-2-N-[4-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexen-1-yl]-1,2,4a,4b,8a,9a-hexahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-8-N-[3,6-difluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-2-N-[3,6-difluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine (CID 174319695) is 8-N-[4-[9-(4-tert-butylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-1,2,4a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-2-N-[4-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexen-1-yl]-1,2,4a,4b,8a,9a-hexahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-8-N-[3,6-difluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-2-N-[3,6-difluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine.
What is the SMILES notation for 8-N-[4-[9-(4-tert-butylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-1,2,4a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-2-N-[4-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexen-1-yl]-1,2,4a,4b,8a,9a-hexahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-8-N-[3,6-difluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-2-N-[3,6-difluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine?
The canonical SMILES for 8-N-[4-[9-(4-tert-butylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-1,2,4a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-2-N-[4-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexen-1-yl]-1,2,4a,4b,8a,9a-hexahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-8-N-[3,6-difluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-2-N-[3,6-difluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine is C=CC1=CC=C(OC2=CCC(C3(C4=CC=C(C(C)(C)C)CC4)c4ccccc4C4C=CC(C5C=CC(N(C6=CC7C8=C(CCC(N(C9=CCC(C%10C=CC%11C%12C=CC=CC%12C(C%12=CCC(OC%13=CC=C(C=C)CC%13)CC%12)(c%12ccc(C(C)(C)C)cc%12)C%11C%10)C=C9)C9=CC(F)C(c%10ccc(F)cc%10)C=C9F)=C8)OC7C=C6)C6=CC(F)=C(C7=CC=C(F)CC7)CC6F)=CC5)CC43)C=C2)CC1.
What is the InChIKey of 8-N-[4-[9-(4-tert-butylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-1,2,4a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-2-N-[4-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexen-1-yl]-1,2,4a,4b,8a,9a-hexahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-8-N-[3,6-difluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-2-N-[3,6-difluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine?
The InChIKey is YVIXFTIVOXLWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H124F6N2O3/c1-9-75-19-55-95(56-20-75)131-97-59-41-87(42-60-97)121(85-37-33-83(34-38-85)119(3,4)5)107-17-13-11-15-99(107)101-63-31-81(67-109(101)121)77-27-49-91(50-28-77)129(115-73-111(125)103(71-113(115)127)79-23-45-89(123)46-24-79)93-53-65-117-105(69-93)106-70-94(54-66-118(106)133-117)130(116-74-112(126)104(72-114(116)128)80-25-47-90(124)48-26-80)92-51-29-78(30-52-92)82-32-64-102-100-16-12-14-18-108(100)122(110(102)68-82,86-39-35-84(36-40-86)120(6,7)8)88-43-61-98(62-44-88)132-96-57-21-76(10-2)22-58-96/h9-19,21,23-25,27,29,31-35,37-39,41,43,45-47,49-52,54-55,57,61-64,66,69-71,73-74,77-78,81-82,88,97,99,101-103,106-107,109-111,114,118H,1-2,20,22,26,28,30,36,40,42,44,48,53,56,58-60,65,67-68,72H2,3-8H3.
What are the key properties of 8-N-[4-[9-(4-tert-butylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-1,2,4a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-2-N-[4-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexen-1-yl]-1,2,4a,4b,8a,9a-hexahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-8-N-[3,6-difluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-2-N-[3,6-difluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine?
8-N-[4-[9-(4-tert-butylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-1,2,4a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-2-N-[4-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexen-1-yl]-1,2,4a,4b,8a,9a-hexahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-8-N-[3,6-difluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-2-N-[3,6-difluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine has a molecular weight of 1780.33 g/mol, XLogP of 31.23, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[4-[9-(4-tert-butylcyclohexa-1,3-dien-1-yl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexa-2,4-dien-1-yl]-1,2,4a,9a-tetrahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-2-N-[4-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylcyclohexa-1,3-dien-1-yl)oxycyclohexen-1-yl]-1,2,4a,4b,8a,9a-hexahydrofluoren-2-yl]cyclohexa-1,5-dien-1-yl]-8-N-[3,6-difluoro-4-(4-fluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-yl]-2-N-[3,6-difluoro-4-(4-fluorophenyl)cyclohexa-1,5-dien-1-yl]-3,4,5a,9a-tetrahydrodibenzofuran-2,8-diamine is sourced from PubChem (CID 174319695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).