4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-[4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-pyridinyl]pyridine

C54H68N2O4S2 — CID 90097158

IUPAC4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-[4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-pyridinyl]pyridine
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(OCCCCCC)cc6OCCCCCC)s5)ccn4)c3)s2)c(OCCCCCC)c1
InChIInChI=1S/C54H68N2O4S2/c1-5-9-13-17-33-57-43-21-23-45(49(39-43)59-35-19-15-11-7-3)53-27-25-51(61-53)41-29-31-55-47(37-41)48-38-42(30-32-56-48)52-26-28-54(62-52)46-24-22-44(58-34-18-14-10-6-2)40-50(46)60-36-20-16-12-8-4/h21-32,37-40H,5-20,33-36H2,1-4H3
InChIKeyVBFGCGXVNBFMCZ-UHFFFAOYSA-N
MW873.28 g/mol
LogP16.77
Rot. Bonds29

About 4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-[4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-pyridinyl]pyridine

4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-[4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-pyridinyl]pyridine (PubChem CID 90097158) has the molecular formula C54H68N2O4S2 and a molecular weight of 873.28 g/mol. Its IUPAC name is 4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-[4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-pyridinyl]pyridine.

Molecular Properties

Compound Name4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-[4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-pyridinyl]pyridine
PubChem CID90097158
Molecular FormulaC54H68N2O4S2
Molecular Weight873.28 g/mol
Exact Mass872.46
IUPAC Name4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-[4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-pyridinyl]pyridine
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(OCCCCCC)cc6OCCCCCC)s5)ccn4)c3)s2)c(OCCCCCC)c1
InChIInChI=1S/C54H68N2O4S2/c1-5-9-13-17-33-57-43-21-23-45(49(39-43)59-35-19-15-11-7-3)53-27-25-51(61-53)41-29-31-55-47(37-41)48-38-42(30-32-56-48)52-26-28-54(62-52)46-24-22-44(58-34-18-14-10-6-2)40-50(46)60-36-20-16-12-8-4/h21-32,37-40H,5-20,33-36H2,1-4H3
InChIKeyVBFGCGXVNBFMCZ-UHFFFAOYSA-N
XLogP16.77
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.28
LogP ≤ 516.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3,5-di(tetradecoxy)phenyl]-2-[4-[3,5-di(tetradecoxy)phenyl]-2-pyridinyl]pyridine
CID 132565558
5-(2,4-dibutoxyphenyl)thiophene-2-carbaldehyde
CID 86726979
2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319
2-(4-octoxyphenyl)-5-[7-[5-[5-[7-[5-[5-[7-[5-(4-octoxyphenyl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophene
CID 102048532
2-(2,4-dihexoxyphenyl)-1,3,5-triazine
CID 140984968
2-(6-decoxynaphthalen-2-yl)-5-(5-phenylthiophen-2-yl)thiophene
CID 101113264
(Z)-2-cyano-3-[5-(2,4-dioctoxyphenyl)thiophen-2-yl]prop-2-enoic acid
CID 90269061
2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene
CID 71079155
2-[5-[4-(3,6-dihexoxycarbazol-9-yl)phenyl]thiophen-2-yl]-7-[5-[4-(3-hexoxy-6-pentoxycarbazol-9-yl)phenyl]thiophen-2-yl]fluoren-9-one
CID 171056028
3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole
CID 132560374
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-hexadecoxy-2-(4-hexadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 145025270
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;4-pentadecoxy-2-(4-pentadecoxy-2-pyridinyl)pyridine;ruthenium(2+);diisothiocyanate
CID 145025302

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-[4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-pyridinyl]pyridine?
The IUPAC name of 4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-[4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-pyridinyl]pyridine (CID 90097158) is 4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-[4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-pyridinyl]pyridine.
What is the SMILES notation for 4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-[4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-pyridinyl]pyridine?
The canonical SMILES for 4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-[4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-pyridinyl]pyridine is CCCCCCOc1ccc(-c2ccc(-c3ccnc(-c4cc(-c5ccc(-c6ccc(OCCCCCC)cc6OCCCCCC)s5)ccn4)c3)s2)c(OCCCCCC)c1.
What is the InChIKey of 4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-[4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-pyridinyl]pyridine?
The InChIKey is VBFGCGXVNBFMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68N2O4S2/c1-5-9-13-17-33-57-43-21-23-45(49(39-43)59-35-19-15-11-7-3)53-27-25-51(61-53)41-29-31-55-47(37-41)48-38-42(30-32-56-48)52-26-28-54(62-52)46-24-22-44(58-34-18-14-10-6-2)40-50(46)60-36-20-16-12-8-4/h21-32,37-40H,5-20,33-36H2,1-4H3.
What are the key properties of 4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-[4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-pyridinyl]pyridine?
4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-[4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-pyridinyl]pyridine has a molecular weight of 873.28 g/mol, XLogP of 16.77, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-[4-[5-(2,4-dihexoxyphenyl)thiophen-2-yl]-2-pyridinyl]pyridine is sourced from PubChem (CID 90097158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).