5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-oxofluoren-2-yl]thiophene-2-carbaldehyde

C38H27NO2S — CID 89392584

IUPAC5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-oxofluoren-2-yl]thiophene-2-carbaldehyde
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc4c(c3)C(=O)c3cc(-c5ccc(C=O)s5)ccc3-4)cc2)cc1
InChIInChI=1S/C38H27NO2S/c1-24-3-11-29(12-4-24)39(30-13-5-25(2)6-14-30)31-15-7-26(8-16-31)27-9-18-33-34-19-10-28(37-20-17-32(23-40)42-37)22-36(34)38(41)35(33)21-27/h3-23H,1-2H3
InChIKeyQQLMMUUDWLFEHW-UHFFFAOYSA-N
MW561.71 g/mol
LogP10.19
Rot. Bonds6

About 5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-oxofluoren-2-yl]thiophene-2-carbaldehyde

5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-oxofluoren-2-yl]thiophene-2-carbaldehyde (PubChem CID 89392584) has the molecular formula C38H27NO2S and a molecular weight of 561.71 g/mol. Its IUPAC name is 5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-oxofluoren-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-oxofluoren-2-yl]thiophene-2-carbaldehyde
PubChem CID89392584
Molecular FormulaC38H27NO2S
Molecular Weight561.71 g/mol
Exact Mass561.18
IUPAC Name5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-oxofluoren-2-yl]thiophene-2-carbaldehyde
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc4c(c3)C(=O)c3cc(-c5ccc(C=O)s5)ccc3-4)cc2)cc1
InChIInChI=1S/C38H27NO2S/c1-24-3-11-29(12-4-24)39(30-13-5-25(2)6-14-30)31-15-7-26(8-16-31)27-9-18-33-34-19-10-28(37-20-17-32(23-40)42-37)22-36(34)38(41)35(33)21-27/h3-23H,1-2H3
InChIKeyQQLMMUUDWLFEHW-UHFFFAOYSA-N
XLogP10.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.71
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde
CID 89392522
5-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4-oxopyrrolo[1,2-a]indol-6-yl]thiophene-2-carbaldehyde
CID 132573122
2,6-bis[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]anthracene-9,10-dione
CID 157366555
5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde
CID 102491581
4-methyl-N-[4-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-N-(4-methylphenyl)aniline
CID 18513254
5-(3-fluoro-4-methylphenyl)thiophene-2-carbaldehyde
CID 43153934
5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde
CID 72793095
5-[4-(N-(4-thiophen-2-ylphenyl)anilino)phenyl]thiophene-2-carbaldehyde
CID 72702102
5-[7-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophene-2-carbaldehyde
CID 102398558
2-[5-[5-(9-oxofluoren-2-yl)thiophen-2-yl]thiophen-2-yl]fluoren-9-one
CID 86020622
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 159454269
5-(3,4-difluorophenyl)thiophene-2-carbaldehyde
CID 43153943

Frequently Asked Questions

What is the IUPAC name of 5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-oxofluoren-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-oxofluoren-2-yl]thiophene-2-carbaldehyde (CID 89392584) is 5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-oxofluoren-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-oxofluoren-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-oxofluoren-2-yl]thiophene-2-carbaldehyde is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc4c(c3)C(=O)c3cc(-c5ccc(C=O)s5)ccc3-4)cc2)cc1.
What is the InChIKey of 5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-oxofluoren-2-yl]thiophene-2-carbaldehyde?
The InChIKey is QQLMMUUDWLFEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27NO2S/c1-24-3-11-29(12-4-24)39(30-13-5-25(2)6-14-30)31-15-7-26(8-16-31)27-9-18-33-34-19-10-28(37-20-17-32(23-40)42-37)22-36(34)38(41)35(33)21-27/h3-23H,1-2H3.
What are the key properties of 5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-oxofluoren-2-yl]thiophene-2-carbaldehyde?
5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-oxofluoren-2-yl]thiophene-2-carbaldehyde has a molecular weight of 561.71 g/mol, XLogP of 10.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-9-oxofluoren-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 89392584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).