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

C47H45N3OS5 — CID 71613487

IUPAC5-[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
SMILESCCCCCCc1cc(-c2nc3sc(-c4cc(CCCCCC)c(-c5ccc(C=O)s5)s4)nc3s2)sc1-c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C47H45N3OS5/c1-3-5-7-11-17-33-29-40(53-42(33)32-23-25-37(26-24-32)50(35-19-13-9-14-20-35)36-21-15-10-16-22-36)44-48-46-47(55-44)49-45(56-46)41-30-34(18-12-8-6-4-2)43(54-41)39-28-27-38(31-51)52-39/h9-10,13-16,19-31H,3-8,11-12,17-18H2,1-2H3
InChIKeyLCROEVQZUAUMIS-UHFFFAOYSA-N
MW828.23 g/mol
LogP16.13
Rot. Bonds18

About 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

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 (PubChem CID 71613487) has the molecular formula C47H45N3OS5 and a molecular weight of 828.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID71613487
Molecular FormulaC47H45N3OS5
Molecular Weight828.23 g/mol
Exact Mass827.22
IUPAC Name5-[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
SMILESCCCCCCc1cc(-c2nc3sc(-c4cc(CCCCCC)c(-c5ccc(C=O)s5)s4)nc3s2)sc1-c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C47H45N3OS5/c1-3-5-7-11-17-33-29-40(53-42(33)32-23-25-37(26-24-32)50(35-19-13-9-14-20-35)36-21-15-10-16-22-36)44-48-46-47(55-44)49-45(56-46)41-30-34(18-12-8-6-4-2)43(54-41)39-28-27-38(31-51)52-39/h9-10,13-16,19-31H,3-8,11-12,17-18H2,1-2H3
InChIKeyLCROEVQZUAUMIS-UHFFFAOYSA-N
XLogP16.13
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.23
LogP ≤ 516.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

4-[4-decyl-5-[2-[5-[3-decyl-5-[4-decyl-5-[2-[3-decyl-5-[4-decyl-5-[2-[5-[3-decyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]thiophen-2-yl]-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]thiophen-2-yl]thiophen-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]thiophen-2-yl]-N,N-diphenylaniline
CID 102487749
(E)-2-cyano-3-[4-(N-[4-[3-hexyl-5-[2-(4-hexylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]phenyl]anilino)phenyl]prop-2-enoic acid
CID 102100552
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
5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde
CID 102491581
3-hexyl-2-[5-[5-[4-hexyl-5-[4-hexyl-5-[5-[5-(4-hexyl-5-phenylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-phenylthiophene
CID 59515125
(Z)-2-cyano-3-[6-[4-hexyl-5-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-3-pyridinyl]prop-2-enoic acid
CID 177469835
(Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid
CID 162105402
5-[4-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-3-hexylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-4-hexylthiophene-2-carbaldehyde
CID 141341869
2-[3,5-bis[5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazol-2-yl]phenyl]-5-[4-decyl-5-(5-hexylthiophen-2-yl)thiophen-2-yl]-1,3,4-thiadiazole
CID 132538998
4-(4-hexylthiophen-2-yl)-N-[4-[5-[4-[4-(4-hexylthiophen-2-yl)-N-[4-(4-hexylthiophen-2-yl)phenyl]anilino]phenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl]-N-[4-(4-hexylthiophen-2-yl)phenyl]aniline
CID 122391801
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
4-[4-butyl-5-(4-formylphenyl)thiophen-2-yl]benzaldehyde
CID 141406317

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1cc(-c2nc3sc(-c4cc(CCCCCC)c(-c5ccc(C=O)s5)s4)nc3s2)sc1-c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is LCROEVQZUAUMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45N3OS5/c1-3-5-7-11-17-33-29-40(53-42(33)32-23-25-37(26-24-32)50(35-19-13-9-14-20-35)36-21-15-10-16-22-36)44-48-46-47(55-44)49-45(56-46)41-30-34(18-12-8-6-4-2)43(54-41)39-28-27-38(31-51)52-39/h9-10,13-16,19-31H,3-8,11-12,17-18H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 828.23 g/mol, XLogP of 16.13, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71613487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).