[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-2-[(Z)-[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-3-methylpyrrol-2-ylidene]-pyridin-4-ylmethyl]-3-methylpyrrol-1-yl]-difluoroborane

C92H96BF2N5O2S2 — CID 177413030

IUPAC[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-2-[(Z)-[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-3-methylpyrrol-2-ylidene]-pyridin-4-ylmethyl]-3-methylpyrrol-1-yl]-difluoroborane
SMILESCCCCCCCCCCCCOc1ccc(-n2c3ccccc3c3cc(/C=C/c4ccc(/C=C/C5=N/C(=C(/c6ccncc6)c6c(C)cc(/C=C/c7ccc(/C=C/c8ccc9c(c8)c8ccccc8n9-c8ccc(OCCCCCCCCCCCC)cc8)s7)n6B(F)F)C(C)=C5)s4)ccc32)cc1
InChIInChI=1S/C92H96BF2N5O2S2/c1-5-7-9-11-13-15-17-19-21-27-61-101-76-43-38-73(39-44-76)98-86-31-25-23-29-82(86)84-65-69(35-55-88(84)98)33-47-78-51-53-80(103-78)49-37-72-63-67(3)91(97-72)90(71-57-59-96-60-58-71)92-68(4)64-75(100(92)93(94)95)42-50-81-54-52-79(104-81)48-34-70-36-56-89-85(66-70)83-30-24-26-32-87(83)99(89)74-40-45-77(46-41-74)102-62-28-22-20-18-16-14-12-10-8-6-2/h23-26,29-60,63-66H,5-22,27-28,61-62H2,1-4H3/b47-33+,48-34+,49-37+,50-42+,91-90-
InChIKeyAQEIMZNVPUZKIE-AFGUSFLZSA-N
MW1416.75 g/mol
LogP27.27
Rot. Bonds37

About [5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-2-[(Z)-[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-3-methylpyrrol-2-ylidene]-pyridin-4-ylmethyl]-3-methylpyrrol-1-yl]-difluoroborane

[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-2-[(Z)-[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-3-methylpyrrol-2-ylidene]-pyridin-4-ylmethyl]-3-methylpyrrol-1-yl]-difluoroborane (PubChem CID 177413030) has the molecular formula C92H96BF2N5O2S2 and a molecular weight of 1416.75 g/mol. Its IUPAC name is [5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-2-[(Z)-[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-3-methylpyrrol-2-ylidene]-pyridin-4-ylmethyl]-3-methylpyrrol-1-yl]-difluoroborane.

Molecular Properties

Compound Name[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-2-[(Z)-[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-3-methylpyrrol-2-ylidene]-pyridin-4-ylmethyl]-3-methylpyrrol-1-yl]-difluoroborane
PubChem CID177413030
Molecular FormulaC92H96BF2N5O2S2
Molecular Weight1416.75 g/mol
Exact Mass1415.71
IUPAC Name[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-2-[(Z)-[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-3-methylpyrrol-2-ylidene]-pyridin-4-ylmethyl]-3-methylpyrrol-1-yl]-difluoroborane
SMILESCCCCCCCCCCCCOc1ccc(-n2c3ccccc3c3cc(/C=C/c4ccc(/C=C/C5=N/C(=C(/c6ccncc6)c6c(C)cc(/C=C/c7ccc(/C=C/c8ccc9c(c8)c8ccccc8n9-c8ccc(OCCCCCCCCCCCC)cc8)s7)n6B(F)F)C(C)=C5)s4)ccc32)cc1
InChIInChI=1S/C92H96BF2N5O2S2/c1-5-7-9-11-13-15-17-19-21-27-61-101-76-43-38-73(39-44-76)98-86-31-25-23-29-82(86)84-65-69(35-55-88(84)98)33-47-78-51-53-80(103-78)49-37-72-63-67(3)91(97-72)90(71-57-59-96-60-58-71)92-68(4)64-75(100(92)93(94)95)42-50-81-54-52-79(104-81)48-34-70-36-56-89-85(66-70)83-30-24-26-32-87(83)99(89)74-40-45-77(46-41-74)102-62-28-22-20-18-16-14-12-10-8-6-2/h23-26,29-60,63-66H,5-22,27-28,61-62H2,1-4H3/b47-33+,48-34+,49-37+,50-42+,91-90-
InChIKeyAQEIMZNVPUZKIE-AFGUSFLZSA-N
XLogP27.27
TPSA58.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001416.75
LogP ≤ 527.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-2-[(Z)-[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-3-methylpyrrol-2-ylidene]-pyridin-4-ylmethyl]-3-methylpyrrol-1-yl]-difluoroborane with MolForge

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Related Compounds

1-[4-(1,1-Difluoroethoxy)phenyl]indol-5-amine;1-[4-(1,1-difluoroethyl)phenyl]indol-5-amine;1-(4-methylsulfanylphenyl)-2,3-dihydroindol-5-amine;1-(4-methylsulfanylphenyl)indol-5-amine;1-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-5-amine
CID 159111012
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CID 102042230
[5-[(E)-2-[5-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]-2-[(Z)-[5-[(E)-2-[5-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]-3-methylpyrrol-2-ylidene]-pyridin-4-ylmethyl]-3-methylpyrrol-1-yl]-difluoroborane
CID 177401563
[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]-2-[(Z)-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]-3-methylpyrrol-2-ylidene]-pyridin-4-ylmethyl]-3-methylpyrrol-1-yl]-difluoroborane
CID 177524132
4-[7-[4-[[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(5-phenylthiophen-2-yl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]methyl]phenyl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-N,N-diphenylaniline
CID 177610051
2-[2-[6-[3-(1,3-Benzothiazol-2-yl)-1-(4-methoxyphenyl)indol-2-yl]-9-(4-methoxyphenyl)carbazol-3-yl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole
CID 21301878
8-[4-[3,6-Bis(5-methylthiophen-2-yl)carbazol-9-yl]phenoxy]octane-1-thiol
CID 58078025
iridium(3+);4-[[4-[2-methyl-4-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]pentyl]phenyl]methoxy]-N,N-diphenylaniline;bis(2-phenyl-1,3-benzothiazole)
CID 58556236
(E)-1-(4-carbazol-9-ylphenyl)-N-[(E)-[7-[(E)-2-[5-[(E)-2-[5-[(E)-[(E)-(4-carbazol-9-ylphenyl)methylidenehydrazinylidene]methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]ethenyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]methanimine
CID 58596552
9-Ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 59403671
9-Ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]carbazole
CID 59403679

Frequently Asked Questions

What is the IUPAC name of [5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-2-[(Z)-[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-3-methylpyrrol-2-ylidene]-pyridin-4-ylmethyl]-3-methylpyrrol-1-yl]-difluoroborane?
The IUPAC name of [5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-2-[(Z)-[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-3-methylpyrrol-2-ylidene]-pyridin-4-ylmethyl]-3-methylpyrrol-1-yl]-difluoroborane (CID 177413030) is [5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-2-[(Z)-[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-3-methylpyrrol-2-ylidene]-pyridin-4-ylmethyl]-3-methylpyrrol-1-yl]-difluoroborane.
What is the SMILES notation for [5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-2-[(Z)-[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-3-methylpyrrol-2-ylidene]-pyridin-4-ylmethyl]-3-methylpyrrol-1-yl]-difluoroborane?
The canonical SMILES for [5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-2-[(Z)-[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-3-methylpyrrol-2-ylidene]-pyridin-4-ylmethyl]-3-methylpyrrol-1-yl]-difluoroborane is CCCCCCCCCCCCOc1ccc(-n2c3ccccc3c3cc(/C=C/c4ccc(/C=C/C5=N/C(=C(/c6ccncc6)c6c(C)cc(/C=C/c7ccc(/C=C/c8ccc9c(c8)c8ccccc8n9-c8ccc(OCCCCCCCCCCCC)cc8)s7)n6B(F)F)C(C)=C5)s4)ccc32)cc1.
What is the InChIKey of [5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-2-[(Z)-[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-3-methylpyrrol-2-ylidene]-pyridin-4-ylmethyl]-3-methylpyrrol-1-yl]-difluoroborane?
The InChIKey is AQEIMZNVPUZKIE-AFGUSFLZSA-N. The full InChI is InChI=1S/C92H96BF2N5O2S2/c1-5-7-9-11-13-15-17-19-21-27-61-101-76-43-38-73(39-44-76)98-86-31-25-23-29-82(86)84-65-69(35-55-88(84)98)33-47-78-51-53-80(103-78)49-37-72-63-67(3)91(97-72)90(71-57-59-96-60-58-71)92-68(4)64-75(100(92)93(94)95)42-50-81-54-52-79(104-81)48-34-70-36-56-89-85(66-70)83-30-24-26-32-87(83)99(89)74-40-45-77(46-41-74)102-62-28-22-20-18-16-14-12-10-8-6-2/h23-26,29-60,63-66H,5-22,27-28,61-62H2,1-4H3/b47-33+,48-34+,49-37+,50-42+,91-90-.
What are the key properties of [5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-2-[(Z)-[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-3-methylpyrrol-2-ylidene]-pyridin-4-ylmethyl]-3-methylpyrrol-1-yl]-difluoroborane?
[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-2-[(Z)-[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-3-methylpyrrol-2-ylidene]-pyridin-4-ylmethyl]-3-methylpyrrol-1-yl]-difluoroborane has a molecular weight of 1416.75 g/mol, XLogP of 27.27, 37 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-2-[(Z)-[5-[(E)-2-[5-[(E)-2-[9-(4-dodecoxyphenyl)carbazol-3-yl]ethenyl]thiophen-2-yl]ethenyl]-3-methylpyrrol-2-ylidene]-pyridin-4-ylmethyl]-3-methylpyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 177413030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).