2-N,2-N'-di(dibenzofuran-3-yl)-2-N,2-N'-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-9,9'-spirobi[fluorene]-2,2'-diamine

C115H72F2N2O4 — CID 170413785

IUPAC2-N,2-N'-di(dibenzofuran-3-yl)-2-N,2-N'-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-9,9'-spirobi[fluorene]-2,2'-diamine
SMILESC=Cc1ccc(Oc2ccc(C3(c4ccc(F)cc4)c4ccccc4-c4ccc(N(c5ccc6c(c5)C5(c7ccccc7-6)c6ccccc6-c6ccc(N(c7ccc8c(c7)C(c7ccc(F)cc7)(c7ccc(Oc9ccc(C=C)cc9)cc7)c7ccccc7-8)c7ccc8c(c7)oc7ccccc78)cc65)c5ccc6c(c5)oc5ccccc56)cc43)cc2)cc1
InChIInChI=1S/C115H72F2N2O4/c1-3-71-29-51-85(52-30-71)120-87-55-37-75(38-56-87)113(73-33-41-77(116)42-34-73)101-23-11-5-17-89(101)93-59-45-79(65-105(93)113)118(83-49-63-99-97-21-9-15-27-109(97)122-111(99)69-83)81-47-61-95-91-19-7-13-25-103(91)115(107(95)67-81)104-26-14-8-20-92(104)96-62-48-82(68-108(96)115)119(84-50-64-100-98-22-10-16-28-110(98)123-112(100)70-84)80-46-60-94-90-18-6-12-24-102(90)114(106(94)66-80,74-35-43-78(117)44-36-74)76-39-57-88(58-40-76)121-86-53-31-72(4-2)32-54-86/h3-70H,1-2H2
InChIKeyMLNMIHASRHLNNG-UHFFFAOYSA-N
MW1583.85 g/mol
LogP30.64
Rot. Bonds16

About 2-N,2-N'-di(dibenzofuran-3-yl)-2-N,2-N'-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-9,9'-spirobi[fluorene]-2,2'-diamine

2-N,2-N'-di(dibenzofuran-3-yl)-2-N,2-N'-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-9,9'-spirobi[fluorene]-2,2'-diamine (PubChem CID 170413785) has the molecular formula C115H72F2N2O4 and a molecular weight of 1583.85 g/mol. Its IUPAC name is 2-N,2-N'-di(dibenzofuran-3-yl)-2-N,2-N'-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-9,9'-spirobi[fluorene]-2,2'-diamine.

Molecular Properties

Compound Name2-N,2-N'-di(dibenzofuran-3-yl)-2-N,2-N'-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-9,9'-spirobi[fluorene]-2,2'-diamine
PubChem CID170413785
Molecular FormulaC115H72F2N2O4
Molecular Weight1583.85 g/mol
Exact Mass1582.55
IUPAC Name2-N,2-N'-di(dibenzofuran-3-yl)-2-N,2-N'-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-9,9'-spirobi[fluorene]-2,2'-diamine
SMILESC=Cc1ccc(Oc2ccc(C3(c4ccc(F)cc4)c4ccccc4-c4ccc(N(c5ccc6c(c5)C5(c7ccccc7-6)c6ccccc6-c6ccc(N(c7ccc8c(c7)C(c7ccc(F)cc7)(c7ccc(Oc9ccc(C=C)cc9)cc7)c7ccccc7-8)c7ccc8c(c7)oc7ccccc78)cc65)c5ccc6c(c5)oc5ccccc56)cc43)cc2)cc1
InChIInChI=1S/C115H72F2N2O4/c1-3-71-29-51-85(52-30-71)120-87-55-37-75(38-56-87)113(73-33-41-77(116)42-34-73)101-23-11-5-17-89(101)93-59-45-79(65-105(93)113)118(83-49-63-99-97-21-9-15-27-109(97)122-111(99)69-83)81-47-61-95-91-19-7-13-25-103(91)115(107(95)67-81)104-26-14-8-20-92(104)96-62-48-82(68-108(96)115)119(84-50-64-100-98-22-10-16-28-110(98)123-112(100)70-84)80-46-60-94-90-18-6-12-24-102(90)114(106(94)66-80,74-35-43-78(117)44-36-74)76-39-57-88(58-40-76)121-86-53-31-72(4-2)32-54-86/h3-70H,1-2H2
InChIKeyMLNMIHASRHLNNG-UHFFFAOYSA-N
XLogP30.64
TPSA51.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001583.85
LogP ≤ 530.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,5,6-tetrafluorophenyl)fluoren-2-yl]dibenzofuran-3-amine
CID 169286422
2-N,8-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-2-N,8-N-diphenyldibenzofuran-2,8-diamine
CID 177262645
N-(3-dibenzofuran-1-ylphenyl)-9-[4-(4-ethenylphenoxy)phenyl]-N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-9-(4-fluorophenyl)fluoren-2-amine
CID 169286497
3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(2,4,6-trifluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)dibenzofuran-3,7-diamine
CID 172547004
3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(2,3,4,6-tetrafluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)dibenzofuran-3,7-diamine
CID 172547057
3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(3-fluorophenyl)fluoren-2-yl]-4-phenylanilino)phenyl]phenyl]-3-N,7-N-bis(4-phenylphenyl)dibenzofuran-3,7-diamine
CID 172546982
2-N,9-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-phenylfluoren-2-yl]-2-N,9-N-bis(4-fluorophenyl)naphtho[2,3-b][1]benzofuran-2,9-diamine
CID 177262839
2-N,8-N-bis[9-(4-tert-butylphenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]-2-N,8-N-bis(4-fluorophenyl)dibenzofuran-2,8-diamine
CID 177262831
1-N,9-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-1-N,9-N-diphenyldibenzofuran-1,9-diamine
CID 177262874
9-[4-(4-ethenylphenoxy)phenyl]-N-[4-[4-[4-[4-[9-[4-[4-[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-N-(4-fluorophenyl)anilino]phenyl]fluoren-9-yl]-N-(4-fluorophenyl)anilino]phenyl]phenyl]phenyl]-N,9-bis(4-fluorophenyl)fluoren-2-amine
CID 172547006
2-N,8-N-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-2-N,8-N-bis[4-(3-phenylphenyl)phenyl]dibenzofuran-2,8-diamine
CID 177262708
3-N,7-N-bis[3-[9-(4-tert-butylphenyl)-9-[4-(4-ethenylphenoxy)phenyl]fluoren-2-yl]phenyl]-3-N,7-N-bis(4-fluorophenyl)dibenzofuran-3,7-diamine
CID 177262599

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N'-di(dibenzofuran-3-yl)-2-N,2-N'-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-9,9'-spirobi[fluorene]-2,2'-diamine?
The IUPAC name of 2-N,2-N'-di(dibenzofuran-3-yl)-2-N,2-N'-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-9,9'-spirobi[fluorene]-2,2'-diamine (CID 170413785) is 2-N,2-N'-di(dibenzofuran-3-yl)-2-N,2-N'-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-9,9'-spirobi[fluorene]-2,2'-diamine.
What is the SMILES notation for 2-N,2-N'-di(dibenzofuran-3-yl)-2-N,2-N'-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-9,9'-spirobi[fluorene]-2,2'-diamine?
The canonical SMILES for 2-N,2-N'-di(dibenzofuran-3-yl)-2-N,2-N'-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-9,9'-spirobi[fluorene]-2,2'-diamine is C=Cc1ccc(Oc2ccc(C3(c4ccc(F)cc4)c4ccccc4-c4ccc(N(c5ccc6c(c5)C5(c7ccccc7-6)c6ccccc6-c6ccc(N(c7ccc8c(c7)C(c7ccc(F)cc7)(c7ccc(Oc9ccc(C=C)cc9)cc7)c7ccccc7-8)c7ccc8c(c7)oc7ccccc78)cc65)c5ccc6c(c5)oc5ccccc56)cc43)cc2)cc1.
What is the InChIKey of 2-N,2-N'-di(dibenzofuran-3-yl)-2-N,2-N'-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-9,9'-spirobi[fluorene]-2,2'-diamine?
The InChIKey is MLNMIHASRHLNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H72F2N2O4/c1-3-71-29-51-85(52-30-71)120-87-55-37-75(38-56-87)113(73-33-41-77(116)42-34-73)101-23-11-5-17-89(101)93-59-45-79(65-105(93)113)118(83-49-63-99-97-21-9-15-27-109(97)122-111(99)69-83)81-47-61-95-91-19-7-13-25-103(91)115(107(95)67-81)104-26-14-8-20-92(104)96-62-48-82(68-108(96)115)119(84-50-64-100-98-22-10-16-28-110(98)123-112(100)70-84)80-46-60-94-90-18-6-12-24-102(90)114(106(94)66-80,74-35-43-78(117)44-36-74)76-39-57-88(58-40-76)121-86-53-31-72(4-2)32-54-86/h3-70H,1-2H2.
What are the key properties of 2-N,2-N'-di(dibenzofuran-3-yl)-2-N,2-N'-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-9,9'-spirobi[fluorene]-2,2'-diamine?
2-N,2-N'-di(dibenzofuran-3-yl)-2-N,2-N'-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-9,9'-spirobi[fluorene]-2,2'-diamine has a molecular weight of 1583.85 g/mol, XLogP of 30.64, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N'-di(dibenzofuran-3-yl)-2-N,2-N'-bis[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-9,9'-spirobi[fluorene]-2,2'-diamine is sourced from PubChem (CID 170413785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).