4-[3-hexyl-5-[5-(4-hexyl-5-iodothiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline

C44H46IN3O2S4 — CID 71613486

IUPAC4-[3-hexyl-5-[5-(4-hexyl-5-iodothiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCCCCCCc1cc(-c2nc3sc(-c4cc(CCCCCC)c(-c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc5)s4)nc3s2)sc1I
InChIInChI=1S/C44H46IN3O2S4/c1-5-7-9-11-13-30-27-37(41-46-43-44(53-41)47-42(54-43)38-28-31(40(45)52-38)14-12-10-8-6-2)51-39(30)29-15-17-32(18-16-29)48(33-19-23-35(49-3)24-20-33)34-21-25-36(50-4)26-22-34/h15-28H,5-14H2,1-4H3
InChIKeyPMRIQEWKKGOUIJ-UHFFFAOYSA-N
MW904.04 g/mol
LogP15.21
Rot. Bonds18

About 4-[3-hexyl-5-[5-(4-hexyl-5-iodothiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline

4-[3-hexyl-5-[5-(4-hexyl-5-iodothiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline (PubChem CID 71613486) has the molecular formula C44H46IN3O2S4 and a molecular weight of 904.04 g/mol. Its IUPAC name is 4-[3-hexyl-5-[5-(4-hexyl-5-iodothiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline.

Molecular Properties

Compound Name4-[3-hexyl-5-[5-(4-hexyl-5-iodothiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
PubChem CID71613486
Molecular FormulaC44H46IN3O2S4
Molecular Weight904.04 g/mol
Exact Mass903.15
IUPAC Name4-[3-hexyl-5-[5-(4-hexyl-5-iodothiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
SMILESCCCCCCc1cc(-c2nc3sc(-c4cc(CCCCCC)c(-c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc5)s4)nc3s2)sc1I
InChIInChI=1S/C44H46IN3O2S4/c1-5-7-9-11-13-30-27-37(41-46-43-44(53-41)47-42(54-43)38-28-31(40(45)52-38)14-12-10-8-6-2)51-39(30)29-15-17-32(18-16-29)48(33-19-23-35(49-3)24-20-33)34-21-25-36(50-4)26-22-34/h15-28H,5-14H2,1-4H3
InChIKeyPMRIQEWKKGOUIJ-UHFFFAOYSA-N
XLogP15.21
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.04
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[3-hexyl-5-[5-(4-hexyl-5-iodothiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline with MolForge

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Related Compounds

(E)-2-cyano-3-[5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid
CID 102201182
(E)-2-cyano-3-[5-[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]prop-2-enoic acid
CID 102201183
(E)-3-[5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 102201184
5-[5-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde
CID 139260703
5-[5-[5-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde
CID 139260704
5-[5-[5-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-3-octylthiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-4-octylthiophene-2-carbaldehyde
CID 139260705
4-[5-[7-(5-hexylthiophen-2-yl)-10-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 141754572
4-[5-[10-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 141754573
4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 167351242
5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 71613685
(E)-2-cyano-3-[5-[3-hexyl-5-[2-[4-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 71614067
N,N-bis(4-methoxyphenyl)-4-(4-methoxy-2-thiophen-2-yl-1,3-thiazol-5-yl)aniline
CID 102288216

Frequently Asked Questions

What is the IUPAC name of 4-[3-hexyl-5-[5-(4-hexyl-5-iodothiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline?
The IUPAC name of 4-[3-hexyl-5-[5-(4-hexyl-5-iodothiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline (CID 71613486) is 4-[3-hexyl-5-[5-(4-hexyl-5-iodothiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline.
What is the SMILES notation for 4-[3-hexyl-5-[5-(4-hexyl-5-iodothiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline?
The canonical SMILES for 4-[3-hexyl-5-[5-(4-hexyl-5-iodothiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline is CCCCCCc1cc(-c2nc3sc(-c4cc(CCCCCC)c(-c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc5)s4)nc3s2)sc1I.
What is the InChIKey of 4-[3-hexyl-5-[5-(4-hexyl-5-iodothiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline?
The InChIKey is PMRIQEWKKGOUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46IN3O2S4/c1-5-7-9-11-13-30-27-37(41-46-43-44(53-41)47-42(54-43)38-28-31(40(45)52-38)14-12-10-8-6-2)51-39(30)29-15-17-32(18-16-29)48(33-19-23-35(49-3)24-20-33)34-21-25-36(50-4)26-22-34/h15-28H,5-14H2,1-4H3.
What are the key properties of 4-[3-hexyl-5-[5-(4-hexyl-5-iodothiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline?
4-[3-hexyl-5-[5-(4-hexyl-5-iodothiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline has a molecular weight of 904.04 g/mol, XLogP of 15.21, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hexyl-5-[5-(4-hexyl-5-iodothiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline is sourced from PubChem (CID 71613486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).