N-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]aniline

C54H67NO2 — CID 58251094

IUPACN-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]aniline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(C)c4ccc(-c5ccc(OCC6(C)COC6)cc5)cc4)cc3)cc21
InChIInChI=1S/C54H67NO2/c1-6-8-10-12-14-16-34-54(35-17-15-13-11-9-7-2)51-36-41(3)18-32-49(51)50-33-25-45(37-52(50)54)44-21-28-47(29-22-44)55(5)46-26-19-42(20-27-46)43-23-30-48(31-24-43)57-40-53(4)38-56-39-53/h18-33,36-37H,6-17,34-35,38-40H2,1-5H3
InChIKeyFRDYKYYKVUCBEY-UHFFFAOYSA-N
MW762.14 g/mol
LogP15.28
Rot. Bonds21

About N-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]aniline

N-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]aniline (PubChem CID 58251094) has the molecular formula C54H67NO2 and a molecular weight of 762.14 g/mol. Its IUPAC name is N-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]aniline.

Molecular Properties

Compound NameN-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]aniline
PubChem CID58251094
Molecular FormulaC54H67NO2
Molecular Weight762.14 g/mol
Exact Mass761.52
IUPAC NameN-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]aniline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(C)c4ccc(-c5ccc(OCC6(C)COC6)cc5)cc4)cc3)cc21
InChIInChI=1S/C54H67NO2/c1-6-8-10-12-14-16-34-54(35-17-15-13-11-9-7-2)51-36-41(3)18-32-49(51)50-33-25-45(37-52(50)54)44-21-28-47(29-22-44)55(5)46-26-19-42(20-27-46)43-23-30-48(31-24-43)57-40-53(4)38-56-39-53/h18-33,36-37H,6-17,34-35,38-40H2,1-5H3
InChIKeyFRDYKYYKVUCBEY-UHFFFAOYSA-N
XLogP15.28
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.14
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[2-(9,9-dihexyl-7-methylfluoren-2-yl)-7-(9,9-dihexyl-7-phenylfluoren-2-yl)-9-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]fluoren-9-yl]hexoxymethyl]-3-methyloxetane
CID 59273815
3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-[4-(9,9-dihexyl-7-methylfluoren-2-yl)phenyl]-N-methylaniline
CID 58250969
4-[9,9-dihexyl-7-(4-methylphenyl)fluoren-2-yl]-N,N-dimethylaniline
CID 143848347
N-[4-[9,9-dihexyl-7-[4-(N-methyl-4-propan-2-ylanilino)phenyl]fluoren-2-yl]phenyl]-9,9-dihexyl-7-methyl-N-(4-propan-2-ylphenyl)fluoren-2-amine
CID 58251074
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
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
9,9-dihexyl-N,7-dimethyl-N-phenylfluoren-2-amine
CID 58151350
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
2-[4-(4-methylphenyl)phenyl]-9,9-dioctyl-7-[4-(4-phenylmethoxyphenyl)phenyl]fluorene
CID 130409824
N-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-N,7-dimethylfluoren-2-amine
CID 58151400
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene
CID 71079155

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]aniline?
The IUPAC name of N-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]aniline (CID 58251094) is N-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]aniline.
What is the SMILES notation for N-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]aniline?
The canonical SMILES for N-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]aniline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(N(C)c4ccc(-c5ccc(OCC6(C)COC6)cc5)cc4)cc3)cc21.
What is the InChIKey of N-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]aniline?
The InChIKey is FRDYKYYKVUCBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H67NO2/c1-6-8-10-12-14-16-34-54(35-17-15-13-11-9-7-2)51-36-41(3)18-32-49(51)50-33-25-45(37-52(50)54)44-21-28-47(29-22-44)55(5)46-26-19-42(20-27-46)43-23-30-48(31-24-43)57-40-53(4)38-56-39-53/h18-33,36-37H,6-17,34-35,38-40H2,1-5H3.
What are the key properties of N-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]aniline?
N-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]aniline has a molecular weight of 762.14 g/mol, XLogP of 15.28, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]-4-[4-[(3-methyloxetan-3-yl)methoxy]phenyl]aniline is sourced from PubChem (CID 58251094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).