9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde

C46H59NO — CID 22723475

IUPAC9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde
SMILESCCCCCCCCCCC1(CCCCCCCCCC)c2cc(C=O)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C46H59NO/c1-3-5-7-9-11-13-15-23-33-46(34-24-16-14-12-10-8-6-4-2)44-35-38(37-48)29-31-42(44)43-32-30-41(36-45(43)46)47(39-25-19-17-20-26-39)40-27-21-18-22-28-40/h17-22,25-32,35-37H,3-16,23-24,33-34H2,1-2H3
InChIKeyFEKIPPVYTQDIKA-UHFFFAOYSA-N
MW641.98 g/mol
LogP14.30
Rot. Bonds22

About 9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde

9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde (PubChem CID 22723475) has the molecular formula C46H59NO and a molecular weight of 641.98 g/mol. Its IUPAC name is 9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde.

Molecular Properties

Compound Name9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde
PubChem CID22723475
Molecular FormulaC46H59NO
Molecular Weight641.98 g/mol
Exact Mass641.46
IUPAC Name9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde
SMILESCCCCCCCCCCC1(CCCCCCCCCC)c2cc(C=O)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C46H59NO/c1-3-5-7-9-11-13-15-23-33-46(34-24-16-14-12-10-8-6-4-2)44-35-38(37-48)29-31-42(44)43-32-30-41(36-45(43)46)47(39-25-19-17-20-26-39)40-27-21-18-22-28-40/h17-22,25-32,35-37H,3-16,23-24,33-34H2,1-2H3
InChIKeyFEKIPPVYTQDIKA-UHFFFAOYSA-N
XLogP14.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.98
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9,9-dihexyl-N,N-bis[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]fluoren-2-amine
CID 59470044
9,9-dihexyl-N,N-diphenyl-7-[(E)-2-pyridin-4-ylethenyl]fluoren-2-amine
CID 102507465
2-N,7-N-bis(4-bromophenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 59533074
2-N,7-N-bis(3-methylphenyl)-9,9-dioctyl-2-N,7-N-diphenylfluorene-2,7-diamine
CID 102383960
9,9-dibutyl-7-[(E)-2-[4-[(E)-2-(9,9-dibutylfluoren-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylfluoren-2-amine
CID 101407197
7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde
CID 23624923
9-butyl-2-N,2-N,7-N,7-N-tetraphenyl-9-propylfluorene-2,7-diamine
CID 71228215
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-dioctyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 86228244
[9,9-dihexyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 91666305
6,6,12,12-tetramethyl-2-(N-phenylanilino)indeno[1,2-b]fluorene-8-carbaldehyde
CID 89335581
CID 159774241
CID 159774241

Frequently Asked Questions

What is the IUPAC name of 9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde?
The IUPAC name of 9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde (CID 22723475) is 9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde.
What is the SMILES notation for 9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde?
The canonical SMILES for 9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde is CCCCCCCCCCC1(CCCCCCCCCC)c2cc(C=O)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of 9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde?
The InChIKey is FEKIPPVYTQDIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59NO/c1-3-5-7-9-11-13-15-23-33-46(34-24-16-14-12-10-8-6-4-2)44-35-38(37-48)29-31-42(44)43-32-30-41(36-45(43)46)47(39-25-19-17-20-26-39)40-27-21-18-22-28-40/h17-22,25-32,35-37H,3-16,23-24,33-34H2,1-2H3.
What are the key properties of 9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde?
9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde has a molecular weight of 641.98 g/mol, XLogP of 14.30, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde is sourced from PubChem (CID 22723475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).