4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline

C78H75NO6S9 — CID 102383573

IUPAC4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline
SMILESCCCCCCc1ccc(-c2sc(-c3ccc(-c4ccc(N(c5ccc(-c6ccc(-c7sc(-c8ccc(CCCCCC)s8)c8c7OCCO8)s6)cc5)c5ccc(-c6ccc(-c7sc(-c8ccc(CCCCCC)s8)c8c7OCCO8)s6)cc5)cc4)s3)c3c2OCCO3)s1
InChIInChI=1S/C78H75NO6S9/c1-4-7-10-13-16-55-31-34-61(86-55)73-67-70(83-46-43-80-67)76(92-73)64-40-37-58(89-64)49-19-25-52(26-20-49)79(53-27-21-50(22-28-53)59-38-41-65(90-59)77-71-68(81-44-47-84-71)74(93-77)62-35-32-56(87-62)17-14-11-8-5-2)54-29-23-51(24-30-54)60-39-42-66(91-60)78-72-69(82-45-48-85-72)75(94-78)63-36-33-57(88-63)18-15-12-9-6-3/h19-42H,4-18,43-48H2,1-3H3
InChIKeyHHXBFQLBTCRIHH-UHFFFAOYSA-N
MW1411.06 g/mol
LogP26.39
Rot. Bonds27

About 4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline

4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline (PubChem CID 102383573) has the molecular formula C78H75NO6S9 and a molecular weight of 1411.06 g/mol. Its IUPAC name is 4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline.

Molecular Properties

Compound Name4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline
PubChem CID102383573
Molecular FormulaC78H75NO6S9
Molecular Weight1411.06 g/mol
Exact Mass1409.31
IUPAC Name4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline
SMILESCCCCCCc1ccc(-c2sc(-c3ccc(-c4ccc(N(c5ccc(-c6ccc(-c7sc(-c8ccc(CCCCCC)s8)c8c7OCCO8)s6)cc5)c5ccc(-c6ccc(-c7sc(-c8ccc(CCCCCC)s8)c8c7OCCO8)s6)cc5)cc4)s3)c3c2OCCO3)s1
InChIInChI=1S/C78H75NO6S9/c1-4-7-10-13-16-55-31-34-61(86-55)73-67-70(83-46-43-80-67)76(92-73)64-40-37-58(89-64)49-19-25-52(26-20-49)79(53-27-21-50(22-28-53)59-38-41-65(90-59)77-71-68(81-44-47-84-71)74(93-77)62-35-32-56(87-62)17-14-11-8-5-2)54-29-23-51(24-30-54)60-39-42-66(91-60)78-72-69(82-45-48-85-72)75(94-78)63-36-33-57(88-63)18-15-12-9-6-3/h19-42H,4-18,43-48H2,1-3H3
InChIKeyHHXBFQLBTCRIHH-UHFFFAOYSA-N
XLogP26.39
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001411.06
LogP ≤ 526.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline with MolForge

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Related Compounds

N-(4-tert-butylphenyl)-4-[4-[N-(4-tert-butylphenyl)-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]anilino]phenyl]-N-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]aniline
CID 58825538
5-[5-[4-[4-(5-hexylthiophen-2-yl)-N-[4-(5-hexylthiophen-2-yl)phenyl]anilino]phenyl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 101136994
4-[4-hexyl-5-[5-[3-hexyl-5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]-N,N-bis(4-methoxyphenyl)aniline
CID 132518710
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
2-hexyl-5-[5-[5-[4-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenoxy]phenyl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 59288478
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
2-hexyl-5-(4-methoxyphenyl)thiophene
CID 70491963
2-hexyl-5-[5-[5-[5-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 72567089
5-[5-[3,5-bis[5-[4,5-bis(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-bis(5-hexylthiophen-2-yl)thiophene
CID 101383474
N-(4-hexoxyphenyl)-4-(5-thieno[3,2-b]thiophen-5-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N-[4-(5-thieno[3,2-b]thiophen-5-yl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)phenyl]aniline
CID 118283115
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
3,7-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]dibenzothiophene
CID 59489217

Frequently Asked Questions

What is the IUPAC name of 4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline?
The IUPAC name of 4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline (CID 102383573) is 4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline.
What is the SMILES notation for 4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline?
The canonical SMILES for 4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline is CCCCCCc1ccc(-c2sc(-c3ccc(-c4ccc(N(c5ccc(-c6ccc(-c7sc(-c8ccc(CCCCCC)s8)c8c7OCCO8)s6)cc5)c5ccc(-c6ccc(-c7sc(-c8ccc(CCCCCC)s8)c8c7OCCO8)s6)cc5)cc4)s3)c3c2OCCO3)s1.
What is the InChIKey of 4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline?
The InChIKey is HHXBFQLBTCRIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H75NO6S9/c1-4-7-10-13-16-55-31-34-61(86-55)73-67-70(83-46-43-80-67)76(92-73)64-40-37-58(89-64)49-19-25-52(26-20-49)79(53-27-21-50(22-28-53)59-38-41-65(90-59)77-71-68(81-44-47-84-71)74(93-77)62-35-32-56(87-62)17-14-11-8-5-2)54-29-23-51(24-30-54)60-39-42-66(91-60)78-72-69(82-45-48-85-72)75(94-78)63-36-33-57(88-63)18-15-12-9-6-3/h19-42H,4-18,43-48H2,1-3H3.
What are the key properties of 4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline?
4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline has a molecular weight of 1411.06 g/mol, XLogP of 26.39, 27 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-N,N-bis[4-[5-[7-(5-hexylthiophen-2-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]phenyl]aniline is sourced from PubChem (CID 102383573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).