4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde

C36H45BrO — CID 169223631

IUPAC4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3ccc(C=O)cc3)cc21
InChIInChI=1S/C36H45BrO/c1-3-5-7-9-11-13-23-36(24-14-12-10-8-6-4-2)34-25-30(29-17-15-28(27-38)16-18-29)19-21-32(34)33-22-20-31(37)26-35(33)36/h15-22,25-27H,3-14,23-24H2,1-2H3
InChIKeyLHZGNPCFJWQFQW-UHFFFAOYSA-N
MW573.66 g/mol
LogP11.70
Rot. Bonds16

About 4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde

4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde (PubChem CID 169223631) has the molecular formula C36H45BrO and a molecular weight of 573.66 g/mol. Its IUPAC name is 4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde
PubChem CID169223631
Molecular FormulaC36H45BrO
Molecular Weight573.66 g/mol
Exact Mass572.27
IUPAC Name4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3ccc(C=O)cc3)cc21
InChIInChI=1S/C36H45BrO/c1-3-5-7-9-11-13-23-36(24-14-12-10-8-6-4-2)34-25-30(29-17-15-28(27-38)16-18-29)19-21-32(34)33-22-20-31(37)26-35(33)36/h15-22,25-27H,3-14,23-24H2,1-2H3
InChIKeyLHZGNPCFJWQFQW-UHFFFAOYSA-N
XLogP11.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
2-bromo-7-[7-[7-(7-bromo-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
CID 101349913
7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde
CID 23624923
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
2-(4-bromophenyl)-7-(4-methylphenyl)-9,9-dioctylfluorene
CID 71124155
2,7-bis[4-(4-bromophenyl)-2-methylphenyl]-9,9-dihexylfluorene
CID 155761650
2,7-bis(4-bromo-2-methylphenyl)-9,9-dihexylfluorene
CID 155761603
2-bromo-7-[7-(9,9-dihexylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 59512866
2,7-dibromo-9,9-dioctylfluorene;9,9-dioctyl-2,7-diphenylfluorene;(9,9-dioctyl-7-trimethylstannylfluoren-2-yl)-trimethylstannane
CID 158576273
2-bromo-7-(7-bromo-9,9-dipropylfluoren-2-yl)-9,9-dipropylfluorene
CID 90202241
4-[4-(4-butyl-N-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]anilino)phenyl]benzaldehyde;4-(7-methyl-9,9-dioctylfluoren-2-yl)benzaldehyde
CID 91409805
3-[7-(5-formyl-2-methoxyphenyl)-9,9-dioctylfluoren-2-yl]-4-methoxybenzaldehyde
CID 58720445

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde?
The IUPAC name of 4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde (CID 169223631) is 4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde.
What is the SMILES notation for 4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde?
The canonical SMILES for 4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde is CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3ccc(C=O)cc3)cc21.
What is the InChIKey of 4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde?
The InChIKey is LHZGNPCFJWQFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45BrO/c1-3-5-7-9-11-13-23-36(24-14-12-10-8-6-4-2)34-25-30(29-17-15-28(27-38)16-18-29)19-21-32(34)33-22-20-31(37)26-35(33)36/h15-22,25-27H,3-14,23-24H2,1-2H3.
What are the key properties of 4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde?
4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde has a molecular weight of 573.66 g/mol, XLogP of 11.70, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde is sourced from PubChem (CID 169223631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).