3-[7-(5-formyl-2-methoxyphenyl)-9,9-dioctylfluoren-2-yl]-4-methoxybenzaldehyde

C45H54O4 — CID 58720445

IUPAC3-[7-(5-formyl-2-methoxyphenyl)-9,9-dioctylfluoren-2-yl]-4-methoxybenzaldehyde
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3cc(C=O)ccc3OC)ccc2-c2ccc(-c3cc(C=O)ccc3OC)cc21
InChIInChI=1S/C45H54O4/c1-5-7-9-11-13-15-25-45(26-16-14-12-10-8-6-2)41-29-35(39-27-33(31-46)17-23-43(39)48-3)19-21-37(41)38-22-20-36(30-42(38)45)40-28-34(32-47)18-24-44(40)49-4/h17-24,27-32H,5-16,25-26H2,1-4H3
InChIKeyCWMCNRMWIPODPV-UHFFFAOYSA-N
MW658.92 g/mol
LogP12.43
Rot. Bonds20

About 3-[7-(5-formyl-2-methoxyphenyl)-9,9-dioctylfluoren-2-yl]-4-methoxybenzaldehyde

3-[7-(5-formyl-2-methoxyphenyl)-9,9-dioctylfluoren-2-yl]-4-methoxybenzaldehyde (PubChem CID 58720445) has the molecular formula C45H54O4 and a molecular weight of 658.92 g/mol. Its IUPAC name is 3-[7-(5-formyl-2-methoxyphenyl)-9,9-dioctylfluoren-2-yl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[7-(5-formyl-2-methoxyphenyl)-9,9-dioctylfluoren-2-yl]-4-methoxybenzaldehyde
PubChem CID58720445
Molecular FormulaC45H54O4
Molecular Weight658.92 g/mol
Exact Mass658.40
IUPAC Name3-[7-(5-formyl-2-methoxyphenyl)-9,9-dioctylfluoren-2-yl]-4-methoxybenzaldehyde
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3cc(C=O)ccc3OC)ccc2-c2ccc(-c3cc(C=O)ccc3OC)cc21
InChIInChI=1S/C45H54O4/c1-5-7-9-11-13-15-25-45(26-16-14-12-10-8-6-2)41-29-35(39-27-33(31-46)17-23-43(39)48-3)19-21-37(41)38-22-20-36(30-42(38)45)40-28-34(32-47)18-24-44(40)49-4/h17-24,27-32H,5-16,25-26H2,1-4H3
InChIKeyCWMCNRMWIPODPV-UHFFFAOYSA-N
XLogP12.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.92
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
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
4-[2,7-bis(2,5-dimethoxyphenyl)-9-pentylfluoren-9-yl]butane-1-sulfonic acid
CID 121422663
9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde
CID 22723475
4-methoxy-3-(4-methylphenyl)benzaldehyde
CID 82038833
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
2-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-7-(4-methoxyphenyl)fluorene
CID 102433648
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

Frequently Asked Questions

What is the IUPAC name of 3-[7-(5-formyl-2-methoxyphenyl)-9,9-dioctylfluoren-2-yl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[7-(5-formyl-2-methoxyphenyl)-9,9-dioctylfluoren-2-yl]-4-methoxybenzaldehyde (CID 58720445) is 3-[7-(5-formyl-2-methoxyphenyl)-9,9-dioctylfluoren-2-yl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[7-(5-formyl-2-methoxyphenyl)-9,9-dioctylfluoren-2-yl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[7-(5-formyl-2-methoxyphenyl)-9,9-dioctylfluoren-2-yl]-4-methoxybenzaldehyde is CCCCCCCCC1(CCCCCCCC)c2cc(-c3cc(C=O)ccc3OC)ccc2-c2ccc(-c3cc(C=O)ccc3OC)cc21.
What is the InChIKey of 3-[7-(5-formyl-2-methoxyphenyl)-9,9-dioctylfluoren-2-yl]-4-methoxybenzaldehyde?
The InChIKey is CWMCNRMWIPODPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54O4/c1-5-7-9-11-13-15-25-45(26-16-14-12-10-8-6-2)41-29-35(39-27-33(31-46)17-23-43(39)48-3)19-21-37(41)38-22-20-36(30-42(38)45)40-28-34(32-47)18-24-44(40)49-4/h17-24,27-32H,5-16,25-26H2,1-4H3.
What are the key properties of 3-[7-(5-formyl-2-methoxyphenyl)-9,9-dioctylfluoren-2-yl]-4-methoxybenzaldehyde?
3-[7-(5-formyl-2-methoxyphenyl)-9,9-dioctylfluoren-2-yl]-4-methoxybenzaldehyde has a molecular weight of 658.92 g/mol, XLogP of 12.43, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(5-formyl-2-methoxyphenyl)-9,9-dioctylfluoren-2-yl]-4-methoxybenzaldehyde is sourced from PubChem (CID 58720445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).