[4-[4-(N-(9,9-dioctylfluoren-2-yl)-3-methylanilino)phenyl]phenyl]methanol

C49H59NO — CID 139983913

IUPAC[4-[4-(N-(9,9-dioctylfluoren-2-yl)-3-methylanilino)phenyl]phenyl]methanol
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(CO)cc4)cc3)c3cccc(C)c3)cc21
InChIInChI=1S/C49H59NO/c1-4-6-8-10-12-16-33-49(34-17-13-11-9-7-5-2)47-22-15-14-21-45(47)46-32-31-44(36-48(46)49)50(43-20-18-19-38(3)35-43)42-29-27-41(28-30-42)40-25-23-39(37-51)24-26-40/h14-15,18-32,35-36,51H,4-13,16-17,33-34,37H2,1-3H3
InChIKeyKPMBZJOYFLVTQC-UHFFFAOYSA-N
MW678.02 g/mol
LogP14.39
Rot. Bonds19

About [4-[4-(N-(9,9-dioctylfluoren-2-yl)-3-methylanilino)phenyl]phenyl]methanol

[4-[4-(N-(9,9-dioctylfluoren-2-yl)-3-methylanilino)phenyl]phenyl]methanol (PubChem CID 139983913) has the molecular formula C49H59NO and a molecular weight of 678.02 g/mol. Its IUPAC name is [4-[4-(N-(9,9-dioctylfluoren-2-yl)-3-methylanilino)phenyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[4-(N-(9,9-dioctylfluoren-2-yl)-3-methylanilino)phenyl]phenyl]methanol
PubChem CID139983913
Molecular FormulaC49H59NO
Molecular Weight678.02 g/mol
Exact Mass677.46
IUPAC Name[4-[4-(N-(9,9-dioctylfluoren-2-yl)-3-methylanilino)phenyl]phenyl]methanol
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(CO)cc4)cc3)c3cccc(C)c3)cc21
InChIInChI=1S/C49H59NO/c1-4-6-8-10-12-16-33-49(34-17-13-11-9-7-5-2)47-22-15-14-21-45(47)46-32-31-44(36-48(46)49)50(43-20-18-19-38(3)35-43)42-29-27-41(28-30-42)40-25-23-39(37-51)24-26-40/h14-15,18-32,35-36,51H,4-13,16-17,33-34,37H2,1-3H3
InChIKeyKPMBZJOYFLVTQC-UHFFFAOYSA-N
XLogP14.39
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.02
LogP ≤ 514.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N,7-N-bis(3-methylphenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 102383960
3-methyl-N-[4-[4-(4-methyl-N-[4-(7-methyl-9,9-dioctylfluoren-2-yl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 23530066
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
9,9-dibutyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 86165804
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
N-[4-[4-[N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)phenyl]-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]phenyl]-9,9-dihexyl-N-phenylfluoren-2-amine
CID 58389511
3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid
CID 101050467
N-[4-(7-butan-2-yl-9,9-dioctylfluoren-2-yl)phenyl]-N-(4-methylphenyl)-9,9-dioctylfluoren-2-amine;2-N-[4-(7-butan-2-yl-9,9-dioctylfluoren-2-yl)phenyl]-2-N,7-N,7-N-tris(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine
CID 158073816
9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine
CID 59470044
N-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-N,7-dimethylfluoren-2-amine
CID 58151400
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308

Frequently Asked Questions

What is the IUPAC name of [4-[4-(N-(9,9-dioctylfluoren-2-yl)-3-methylanilino)phenyl]phenyl]methanol?
The IUPAC name of [4-[4-(N-(9,9-dioctylfluoren-2-yl)-3-methylanilino)phenyl]phenyl]methanol (CID 139983913) is [4-[4-(N-(9,9-dioctylfluoren-2-yl)-3-methylanilino)phenyl]phenyl]methanol.
What is the SMILES notation for [4-[4-(N-(9,9-dioctylfluoren-2-yl)-3-methylanilino)phenyl]phenyl]methanol?
The canonical SMILES for [4-[4-(N-(9,9-dioctylfluoren-2-yl)-3-methylanilino)phenyl]phenyl]methanol is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(CO)cc4)cc3)c3cccc(C)c3)cc21.
What is the InChIKey of [4-[4-(N-(9,9-dioctylfluoren-2-yl)-3-methylanilino)phenyl]phenyl]methanol?
The InChIKey is KPMBZJOYFLVTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59NO/c1-4-6-8-10-12-16-33-49(34-17-13-11-9-7-5-2)47-22-15-14-21-45(47)46-32-31-44(36-48(46)49)50(43-20-18-19-38(3)35-43)42-29-27-41(28-30-42)40-25-23-39(37-51)24-26-40/h14-15,18-32,35-36,51H,4-13,16-17,33-34,37H2,1-3H3.
What are the key properties of [4-[4-(N-(9,9-dioctylfluoren-2-yl)-3-methylanilino)phenyl]phenyl]methanol?
[4-[4-(N-(9,9-dioctylfluoren-2-yl)-3-methylanilino)phenyl]phenyl]methanol has a molecular weight of 678.02 g/mol, XLogP of 14.39, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(N-(9,9-dioctylfluoren-2-yl)-3-methylanilino)phenyl]phenyl]methanol is sourced from PubChem (CID 139983913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).