7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde

C77H98O2 — CID 23624923

IUPAC7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde
SMILESCCCCCCC1(CCCCCC)c2cc(C=O)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5cc(C=O)ccc5-6)ccc3-4)cc21
InChIInChI=1S/C77H98O2/c1-7-13-19-25-43-75(44-26-20-14-8-2)69-49-57(55-78)31-37-63(69)65-39-33-59(51-71(65)75)61-35-41-67-68-42-36-62(54-74(68)77(73(67)53-61,47-29-23-17-11-5)48-30-24-18-12-6)60-34-40-66-64-38-32-58(56-79)50-70(64)76(72(66)52-60,45-27-21-15-9-3)46-28-22-16-10-4/h31-42,49-56H,7-30,43-48H2,1-6H3
InChIKeyBHMCGVJZEMJQLW-UHFFFAOYSA-N
MW1055.63 g/mol
LogP23.27
Rot. Bonds34

About 7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde

7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde (PubChem CID 23624923) has the molecular formula C77H98O2 and a molecular weight of 1055.63 g/mol. Its IUPAC name is 7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde.

Molecular Properties

Compound Name7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde
PubChem CID23624923
Molecular FormulaC77H98O2
Molecular Weight1055.63 g/mol
Exact Mass1054.76
IUPAC Name7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde
SMILESCCCCCCC1(CCCCCC)c2cc(C=O)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5cc(C=O)ccc5-6)ccc3-4)cc21
InChIInChI=1S/C77H98O2/c1-7-13-19-25-43-75(44-26-20-14-8-2)69-49-57(55-78)31-37-63(69)65-39-33-59(51-71(65)75)61-35-41-67-68-42-36-62(54-74(68)77(73(67)53-61,47-29-23-17-11-5)48-30-24-18-12-6)60-34-40-66-64-38-32-58(56-79)50-70(64)76(72(66)52-60,45-27-21-15-9-3)46-28-22-16-10-4/h31-42,49-56H,7-30,43-48H2,1-6H3
InChIKeyBHMCGVJZEMJQLW-UHFFFAOYSA-N
XLogP23.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.63
LogP ≤ 523.27
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'}

Analyze 7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde
CID 169223631
7-cyclopenta-1,2,4-trien-1-yl-9,9-dihexylfluorene-2-carbaldehyde
CID 177402334
3-[7-(5-formyl-2-methoxyphenyl)-9,9-dioctylfluoren-2-yl]-4-methoxybenzaldehyde
CID 58720445
9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde
CID 22723475
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
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
2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
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
5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde
CID 90059203
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
9,9-bis[(4-ethenylphenyl)methyl]-2-methyl-7-(7-methyl-9,9-dioctylfluoren-2-yl)fluorene
CID 59687234

Frequently Asked Questions

What is the IUPAC name of 7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde?
The IUPAC name of 7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde (CID 23624923) is 7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde.
What is the SMILES notation for 7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde?
The canonical SMILES for 7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde is CCCCCCC1(CCCCCC)c2cc(C=O)ccc2-c2ccc(-c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3cc(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5cc(C=O)ccc5-6)ccc3-4)cc21.
What is the InChIKey of 7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde?
The InChIKey is BHMCGVJZEMJQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H98O2/c1-7-13-19-25-43-75(44-26-20-14-8-2)69-49-57(55-78)31-37-63(69)65-39-33-59(51-71(65)75)61-35-41-67-68-42-36-62(54-74(68)77(73(67)53-61,47-29-23-17-11-5)48-30-24-18-12-6)60-34-40-66-64-38-32-58(56-79)50-70(64)76(72(66)52-60,45-27-21-15-9-3)46-28-22-16-10-4/h31-42,49-56H,7-30,43-48H2,1-6H3.
What are the key properties of 7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde?
7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde has a molecular weight of 1055.63 g/mol, XLogP of 23.27, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde is sourced from PubChem (CID 23624923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).