5-[4-hexyl-5-[4-hexyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]thiophen-2-yl]thiophen-2-yl]thieno[3,2-b]thiophene-2-carbaldehyde

C46H44N2OS4 — CID 129043123

IUPAC5-[4-hexyl-5-[4-hexyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]thiophen-2-yl]thiophen-2-yl]thieno[3,2-b]thiophene-2-carbaldehyde
SMILESCCCCCCc1cc(-c2sc(-c3cc4sc(C=O)cc4s3)cc2CCCCCC)sc1-c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1
InChIInChI=1S/C46H44N2OS4/c1-3-5-7-10-16-33-27-43(45-34(17-11-8-6-4-2)26-39(52-45)42-29-41-40(51-42)28-36(30-49)50-41)53-44(33)31-22-24-32(25-23-31)46-47-37-20-14-15-21-38(37)48(46)35-18-12-9-13-19-35/h9,12-15,18-30H,3-8,10-11,16-17H2,1-2H3
InChIKeyNXHFBCBWOPTENJ-UHFFFAOYSA-N
MW769.14 g/mol
LogP15.15
Rot. Bonds16

About 5-[4-hexyl-5-[4-hexyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]thiophen-2-yl]thiophen-2-yl]thieno[3,2-b]thiophene-2-carbaldehyde

5-[4-hexyl-5-[4-hexyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]thiophen-2-yl]thiophen-2-yl]thieno[3,2-b]thiophene-2-carbaldehyde (PubChem CID 129043123) has the molecular formula C46H44N2OS4 and a molecular weight of 769.14 g/mol. Its IUPAC name is 5-[4-hexyl-5-[4-hexyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]thiophen-2-yl]thiophen-2-yl]thieno[3,2-b]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[4-hexyl-5-[4-hexyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]thiophen-2-yl]thiophen-2-yl]thieno[3,2-b]thiophene-2-carbaldehyde
PubChem CID129043123
Molecular FormulaC46H44N2OS4
Molecular Weight769.14 g/mol
Exact Mass768.23
IUPAC Name5-[4-hexyl-5-[4-hexyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]thiophen-2-yl]thiophen-2-yl]thieno[3,2-b]thiophene-2-carbaldehyde
SMILESCCCCCCc1cc(-c2sc(-c3cc4sc(C=O)cc4s3)cc2CCCCCC)sc1-c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1
InChIInChI=1S/C46H44N2OS4/c1-3-5-7-10-16-33-27-43(45-34(17-11-8-6-4-2)26-39(52-45)42-29-41-40(51-42)28-36(30-49)50-41)53-44(33)31-22-24-32(25-23-31)46-47-37-20-14-15-21-38(37)48(46)35-18-12-9-13-19-35/h9,12-15,18-30H,3-8,10-11,16-17H2,1-2H3
InChIKeyNXHFBCBWOPTENJ-UHFFFAOYSA-N
XLogP15.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.14
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-hexyl-5-[4-hexyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]thiophen-2-yl]thiophen-2-yl]thieno[3,2-b]thiophene-2-carbaldehyde?
The IUPAC name of 5-[4-hexyl-5-[4-hexyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]thiophen-2-yl]thiophen-2-yl]thieno[3,2-b]thiophene-2-carbaldehyde (CID 129043123) is 5-[4-hexyl-5-[4-hexyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]thiophen-2-yl]thiophen-2-yl]thieno[3,2-b]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[4-hexyl-5-[4-hexyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]thiophen-2-yl]thiophen-2-yl]thieno[3,2-b]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[4-hexyl-5-[4-hexyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]thiophen-2-yl]thiophen-2-yl]thieno[3,2-b]thiophene-2-carbaldehyde is CCCCCCc1cc(-c2sc(-c3cc4sc(C=O)cc4s3)cc2CCCCCC)sc1-c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.
What is the InChIKey of 5-[4-hexyl-5-[4-hexyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]thiophen-2-yl]thiophen-2-yl]thieno[3,2-b]thiophene-2-carbaldehyde?
The InChIKey is NXHFBCBWOPTENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N2OS4/c1-3-5-7-10-16-33-27-43(45-34(17-11-8-6-4-2)26-39(52-45)42-29-41-40(51-42)28-36(30-49)50-41)53-44(33)31-22-24-32(25-23-31)46-47-37-20-14-15-21-38(37)48(46)35-18-12-9-13-19-35/h9,12-15,18-30H,3-8,10-11,16-17H2,1-2H3.
What are the key properties of 5-[4-hexyl-5-[4-hexyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]thiophen-2-yl]thiophen-2-yl]thieno[3,2-b]thiophene-2-carbaldehyde?
5-[4-hexyl-5-[4-hexyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]thiophen-2-yl]thiophen-2-yl]thieno[3,2-b]thiophene-2-carbaldehyde has a molecular weight of 769.14 g/mol, XLogP of 15.15, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hexyl-5-[4-hexyl-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]thiophen-2-yl]thiophen-2-yl]thieno[3,2-b]thiophene-2-carbaldehyde is sourced from PubChem (CID 129043123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).