4-[3,6-bis(3,7-dimethyloctoxy)-9,9'-spirobi[fluorene]-2-yl]-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-N-phenylaniline

C74H89NO5 — CID 101455783

IUPAC4-[3,6-bis(3,7-dimethyloctoxy)-9,9'-spirobi[fluorene]-2-yl]-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-N-phenylaniline
SMILESCC(C)CCCC(C)CCOc1ccc2c(c1)-c1cc(OCCC(C)CCCC(C)C)c(-c3ccc(N(c4ccccc4)c4ccc(OCCCCCCOCC5(C)COC5)cc4)cc3)cc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C74H89NO5/c1-53(2)21-19-23-55(5)41-45-79-62-39-40-70-66(47-62)67-49-72(80-46-42-56(6)24-20-22-54(3)4)65(48-71(67)74(70)68-29-15-13-27-63(68)64-28-14-16-30-69(64)74)57-31-33-59(34-32-57)75(58-25-11-10-12-26-58)60-35-37-61(38-36-60)78-44-18-9-8-17-43-76-50-73(7)51-77-52-73/h10-16,25-40,47-49,53-56H,8-9,17-24,41-46,50-52H2,1-7H3
InChIKeyBHZOYIXLKJBOAR-UHFFFAOYSA-N
MW1072.53 g/mol
LogP19.62
Rot. Bonds30

About 4-[3,6-bis(3,7-dimethyloctoxy)-9,9'-spirobi[fluorene]-2-yl]-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-N-phenylaniline

4-[3,6-bis(3,7-dimethyloctoxy)-9,9'-spirobi[fluorene]-2-yl]-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-N-phenylaniline (PubChem CID 101455783) has the molecular formula C74H89NO5 and a molecular weight of 1072.53 g/mol. Its IUPAC name is 4-[3,6-bis(3,7-dimethyloctoxy)-9,9'-spirobi[fluorene]-2-yl]-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-[3,6-bis(3,7-dimethyloctoxy)-9,9'-spirobi[fluorene]-2-yl]-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-N-phenylaniline
PubChem CID101455783
Molecular FormulaC74H89NO5
Molecular Weight1072.53 g/mol
Exact Mass1071.67
IUPAC Name4-[3,6-bis(3,7-dimethyloctoxy)-9,9'-spirobi[fluorene]-2-yl]-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-N-phenylaniline
SMILESCC(C)CCCC(C)CCOc1ccc2c(c1)-c1cc(OCCC(C)CCCC(C)C)c(-c3ccc(N(c4ccccc4)c4ccc(OCCCCCCOCC5(C)COC5)cc4)cc3)cc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C74H89NO5/c1-53(2)21-19-23-55(5)41-45-79-62-39-40-70-66(47-62)67-49-72(80-46-42-56(6)24-20-22-54(3)4)65(48-71(67)74(70)68-29-15-13-27-63(68)64-28-14-16-30-69(64)74)57-31-33-59(34-32-57)75(58-25-11-10-12-26-58)60-35-37-61(38-36-60)78-44-18-9-8-17-43-76-50-73(7)51-77-52-73/h10-16,25-40,47-49,53-56H,8-9,17-24,41-46,50-52H2,1-7H3
InChIKeyBHZOYIXLKJBOAR-UHFFFAOYSA-N
XLogP19.62
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.53
LogP ≤ 519.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3,6-bis(3,7-dimethyloctoxy)-9,9'-spirobi[fluorene]-2-yl]-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-N-phenylaniline with MolForge

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Related Compounds

2,7-bis(9H-fluoren-2-yl)-2-N',7-N'-bis[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine
CID 123272809
N-methyl-3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]-N-[3-[4-[N-[3-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenoxy]phenyl]aniline;3-[6-[3-(N-[4-(4-methylphenyl)phenyl]anilino)phenoxy]hexoxy]-N,N-diphenylaniline
CID 159401366
N-[4-[8-[(3-methyloxetan-3-yl)methoxy]octoxy]phenyl]-7-(3-methylpentan-3-yl)-N-[7-(3-methylpentan-3-yl)-9,9-diphenylfluoren-2-yl]-9,9-diphenylfluoren-2-amine
CID 88989640
N-[4-[4-(N-[4-[9-[4-(3,7-dimethyloctoxy)phenyl]-9-(2,5-dimethylphenyl)-7-methylfluoren-2-yl]phenyl]anilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 58250992
N-(4-butan-2-ylphenyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-4-methylaniline;1-(9,9-dihexyl-7-methylfluoren-2-yl)-8-[9,9-dihexyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]pyrene;N-[4-(9,9-dihexyl-7-phenylfluoren-2-yl)phenyl]-4-methyl-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]aniline;molecular hydrogen
CID 160632352
1-[4-[4-[(3S)-3,7-dimethyloctoxy]phenyl]phenyl]-9,9-dipropylfluorene
CID 162767507
N-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-phenylaniline
CID 163472933
1-(chloromethyl)-2-[4-(3,7-dimethyloctoxy)phenyl]benzene
CID 18177604
1-(3,7-dimethyloctoxy)-4-(2-ethynylphenyl)benzene
CID 101132729
N-[4-[4-(N-[4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]phenyl]-4-phenylanilino)phenyl]phenyl]-2,4-dimethyl-N-(4-phenylphenyl)aniline
CID 59012520
9-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-(N-[9-[4-(2-ethylhexoxy)phenyl]-9-[4-[(3-ethyloxetan-3-yl)methylsulfanyl]phenyl]fluoren-2-yl]anilino)phenyl]phenyl]-9-[4-[(3-ethyloxetan-3-yl)methylsulfanyl]phenyl]-N-phenylfluoren-2-amine
CID 146517165
(4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene
CID 101120379

Frequently Asked Questions

What is the IUPAC name of 4-[3,6-bis(3,7-dimethyloctoxy)-9,9'-spirobi[fluorene]-2-yl]-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-N-phenylaniline?
The IUPAC name of 4-[3,6-bis(3,7-dimethyloctoxy)-9,9'-spirobi[fluorene]-2-yl]-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-N-phenylaniline (CID 101455783) is 4-[3,6-bis(3,7-dimethyloctoxy)-9,9'-spirobi[fluorene]-2-yl]-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-N-phenylaniline.
What is the SMILES notation for 4-[3,6-bis(3,7-dimethyloctoxy)-9,9'-spirobi[fluorene]-2-yl]-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-N-phenylaniline?
The canonical SMILES for 4-[3,6-bis(3,7-dimethyloctoxy)-9,9'-spirobi[fluorene]-2-yl]-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-N-phenylaniline is CC(C)CCCC(C)CCOc1ccc2c(c1)-c1cc(OCCC(C)CCCC(C)C)c(-c3ccc(N(c4ccccc4)c4ccc(OCCCCCCOCC5(C)COC5)cc4)cc3)cc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[3,6-bis(3,7-dimethyloctoxy)-9,9'-spirobi[fluorene]-2-yl]-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-N-phenylaniline?
The InChIKey is BHZOYIXLKJBOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H89NO5/c1-53(2)21-19-23-55(5)41-45-79-62-39-40-70-66(47-62)67-49-72(80-46-42-56(6)24-20-22-54(3)4)65(48-71(67)74(70)68-29-15-13-27-63(68)64-28-14-16-30-69(64)74)57-31-33-59(34-32-57)75(58-25-11-10-12-26-58)60-35-37-61(38-36-60)78-44-18-9-8-17-43-76-50-73(7)51-77-52-73/h10-16,25-40,47-49,53-56H,8-9,17-24,41-46,50-52H2,1-7H3.
What are the key properties of 4-[3,6-bis(3,7-dimethyloctoxy)-9,9'-spirobi[fluorene]-2-yl]-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-N-phenylaniline?
4-[3,6-bis(3,7-dimethyloctoxy)-9,9'-spirobi[fluorene]-2-yl]-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-N-phenylaniline has a molecular weight of 1072.53 g/mol, XLogP of 19.62, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-bis(3,7-dimethyloctoxy)-9,9'-spirobi[fluorene]-2-yl]-N-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-N-phenylaniline is sourced from PubChem (CID 101455783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).