7-cyclopenta-1,2,4-trien-1-yl-9,9-dihexylfluorene-2-carbaldehyde

C31H36O — CID 177402334

IUPAC7-cyclopenta-1,2,4-trien-1-yl-9,9-dihexylfluorene-2-carbaldehyde
SMILESCCCCCCC1(CCCCCC)c2cc(C=O)ccc2-c2ccc(C3=C=CC=C3)cc21
InChIInChI=1S/C31H36O/c1-3-5-7-11-19-31(20-12-8-6-4-2)29-21-24(23-32)15-17-27(29)28-18-16-26(22-30(28)31)25-13-9-10-14-25/h9-10,13,15-18,21-23H,3-8,11-12,19-20H2,1-2H3
InChIKeyQJRYRVAGEYGMQB-UHFFFAOYSA-N
MW424.63 g/mol
LogP8.81
Rot. Bonds12

About 7-cyclopenta-1,2,4-trien-1-yl-9,9-dihexylfluorene-2-carbaldehyde

7-cyclopenta-1,2,4-trien-1-yl-9,9-dihexylfluorene-2-carbaldehyde (PubChem CID 177402334) has the molecular formula C31H36O and a molecular weight of 424.63 g/mol. Its IUPAC name is 7-cyclopenta-1,2,4-trien-1-yl-9,9-dihexylfluorene-2-carbaldehyde.

Molecular Properties

Compound Name7-cyclopenta-1,2,4-trien-1-yl-9,9-dihexylfluorene-2-carbaldehyde
PubChem CID177402334
Molecular FormulaC31H36O
Molecular Weight424.63 g/mol
Exact Mass424.28
IUPAC Name7-cyclopenta-1,2,4-trien-1-yl-9,9-dihexylfluorene-2-carbaldehyde
SMILESCCCCCCC1(CCCCCC)c2cc(C=O)ccc2-c2ccc(C3=C=CC=C3)cc21
InChIInChI=1S/C31H36O/c1-3-5-7-11-19-31(20-12-8-6-4-2)29-21-24(23-32)15-17-27(29)28-18-16-26(22-30(28)31)25-13-9-10-14-25/h9-10,13,15-18,21-23H,3-8,11-12,19-20H2,1-2H3
InChIKeyQJRYRVAGEYGMQB-UHFFFAOYSA-N
XLogP8.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 58.81
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

7-[7-(7-formyl-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene-2-carbaldehyde
CID 23624923
3-[7-(5-formyl-2-methoxyphenyl)-9,9-dioctylfluoren-2-yl]-4-methoxybenzaldehyde
CID 58720445
4-(7-bromo-9,9-dioctylfluoren-2-yl)benzaldehyde
CID 169223631
9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde
CID 22723475
5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde
CID 90059203
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
2-ethenyl-9,9-dihexylfluorene
CID 86189845
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015

Frequently Asked Questions

What is the IUPAC name of 7-cyclopenta-1,2,4-trien-1-yl-9,9-dihexylfluorene-2-carbaldehyde?
The IUPAC name of 7-cyclopenta-1,2,4-trien-1-yl-9,9-dihexylfluorene-2-carbaldehyde (CID 177402334) is 7-cyclopenta-1,2,4-trien-1-yl-9,9-dihexylfluorene-2-carbaldehyde.
What is the SMILES notation for 7-cyclopenta-1,2,4-trien-1-yl-9,9-dihexylfluorene-2-carbaldehyde?
The canonical SMILES for 7-cyclopenta-1,2,4-trien-1-yl-9,9-dihexylfluorene-2-carbaldehyde is CCCCCCC1(CCCCCC)c2cc(C=O)ccc2-c2ccc(C3=C=CC=C3)cc21.
What is the InChIKey of 7-cyclopenta-1,2,4-trien-1-yl-9,9-dihexylfluorene-2-carbaldehyde?
The InChIKey is QJRYRVAGEYGMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O/c1-3-5-7-11-19-31(20-12-8-6-4-2)29-21-24(23-32)15-17-27(29)28-18-16-26(22-30(28)31)25-13-9-10-14-25/h9-10,13,15-18,21-23H,3-8,11-12,19-20H2,1-2H3.
What are the key properties of 7-cyclopenta-1,2,4-trien-1-yl-9,9-dihexylfluorene-2-carbaldehyde?
7-cyclopenta-1,2,4-trien-1-yl-9,9-dihexylfluorene-2-carbaldehyde has a molecular weight of 424.63 g/mol, XLogP of 8.81, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopenta-1,2,4-trien-1-yl-9,9-dihexylfluorene-2-carbaldehyde is sourced from PubChem (CID 177402334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).