5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde

C52H55NOS4 — CID 59582557

IUPAC5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2-c2sc(-c3ccc(-c4ccc(C=O)s4)s3)cc21
InChIInChI=1S/C52H55NOS4/c1-3-5-7-9-11-19-33-52(34-20-12-10-8-6-4-2)43-35-48(38-25-27-41(28-26-38)53(39-21-15-13-16-22-39)40-23-17-14-18-24-40)57-50(43)51-44(52)36-49(58-51)47-32-31-46(56-47)45-30-29-42(37-54)55-45/h13-18,21-32,35-37H,3-12,19-20,33-34H2,1-2H3
InChIKeyDZWANCBXQKVWMU-UHFFFAOYSA-N
MW838.29 g/mol
LogP17.98
Rot. Bonds21

About 5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde

5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde (PubChem CID 59582557) has the molecular formula C52H55NOS4 and a molecular weight of 838.29 g/mol. Its IUPAC name is 5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde
PubChem CID59582557
Molecular FormulaC52H55NOS4
Molecular Weight838.29 g/mol
Exact Mass837.32
IUPAC Name5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2-c2sc(-c3ccc(-c4ccc(C=O)s4)s3)cc21
InChIInChI=1S/C52H55NOS4/c1-3-5-7-9-11-19-33-52(34-20-12-10-8-6-4-2)43-35-48(38-25-27-41(28-26-38)53(39-21-15-13-16-22-39)40-23-17-14-18-24-40)57-50(43)51-44(52)36-49(58-51)47-32-31-46(56-47)45-30-29-42(37-54)55-45/h13-18,21-32,35-37H,3-12,19-20,33-34H2,1-2H3
InChIKeyDZWANCBXQKVWMU-UHFFFAOYSA-N
XLogP17.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.29
LogP ≤ 517.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde with MolForge

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Related Compounds

5-[7-(5-formylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carbaldehyde
CID 90059203
5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde
CID 102491581
(Z)-3-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]-3-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]-4-[9,9-didecyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 118082052
5-[3-hexyl-5-[2-[4-hexyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 71613487
9,9-dioctyl-2-N,7-N-diphenyl-2-N,7-N-bis[4-[4-[4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]anilino]phenyl]phenyl]fluorene-2,7-diamine
CID 59566452
9,9-didecyl-7-(N-phenylanilino)fluorene-2-carbaldehyde
CID 22723475
2-[[5-[5-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile
CID 102033930
4-[5-[9,9,18,18,27,27-hexahexyl-24-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-15-thiophen-2-yl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaenyl]thiophen-2-yl]-N,N-diphenylaniline
CID 139250441
5-[5-(2-ethylhexyl)-4,6-dioxo-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thieno[3,4-c]pyrrol-1-yl]thiophene-2-carbaldehyde
CID 139258102
5-[4-(N-(4-thiophen-2-ylphenyl)anilino)phenyl]thiophene-2-carbaldehyde
CID 72702102
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965

Frequently Asked Questions

What is the IUPAC name of 5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde (CID 59582557) is 5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2-c2sc(-c3ccc(-c4ccc(C=O)s4)s3)cc21.
What is the InChIKey of 5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The InChIKey is DZWANCBXQKVWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55NOS4/c1-3-5-7-9-11-19-33-52(34-20-12-10-8-6-4-2)43-35-48(38-25-27-41(28-26-38)53(39-21-15-13-16-22-39)40-23-17-14-18-24-40)57-50(43)51-44(52)36-49(58-51)47-32-31-46(56-47)45-30-29-42(37-54)55-45/h13-18,21-32,35-37H,3-12,19-20,33-34H2,1-2H3.
What are the key properties of 5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde has a molecular weight of 838.29 g/mol, XLogP of 17.98, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 59582557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).