[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

C100H100BF2N5O2S4 — CID 177401563

IUPAC[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
SMILESCCCCCCCCCCCCOc1ccc(-n2c3ccccc3c3cc(/C=C/c4ccc(-c5ccc(/C=C/C6=N/C(=C(/c7ccncc7)c7c(C)cc(/C=C/c8ccc(-c9ccc(/C=C/c%10ccc%11c(c%10)c%10ccccc%10n%11-c%10ccc(OCCCCCCCCCCCC)cc%10)s9)s8)n7B(F)F)C(C)=C6)s5)s4)ccc32)cc1
InChIInChI=1S/C100H100BF2N5O2S4/c1-5-7-9-11-13-15-17-19-21-27-65-109-80-43-38-77(39-44-80)106-90-31-25-23-29-86(90)88-69-73(35-55-92(88)106)33-47-82-51-57-94(111-82)96-59-53-84(113-96)49-37-76-67-71(3)99(105-76)98(75-61-63-104-64-62-75)100-72(4)68-79(108(100)101(102)103)42-50-85-54-60-97(114-85)95-58-52-83(112-95)48-34-74-36-56-93-89(70-74)87-30-24-26-32-91(87)107(93)78-40-45-81(46-41-78)110-66-28-22-20-18-16-14-12-10-8-6-2/h23-26,29-64,67-70H,5-22,27-28,65-66H2,1-4H3/b47-33+,48-34+,49-37+,50-42+,99-98-
InChIKeyHBIAQHHZIBHEIH-SEAZTYEESA-N
MW1581.01 g/mol
LogP30.72
Rot. Bonds39

About [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

[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 (PubChem CID 177401563) has the molecular formula C100H100BF2N5O2S4 and a molecular weight of 1581.01 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID177401563
Molecular FormulaC100H100BF2N5O2S4
Molecular Weight1581.01 g/mol
Exact Mass1579.68
IUPAC Name[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
SMILESCCCCCCCCCCCCOc1ccc(-n2c3ccccc3c3cc(/C=C/c4ccc(-c5ccc(/C=C/C6=N/C(=C(/c7ccncc7)c7c(C)cc(/C=C/c8ccc(-c9ccc(/C=C/c%10ccc%11c(c%10)c%10ccccc%10n%11-c%10ccc(OCCCCCCCCCCCC)cc%10)s9)s8)n7B(F)F)C(C)=C6)s5)s4)ccc32)cc1
InChIInChI=1S/C100H100BF2N5O2S4/c1-5-7-9-11-13-15-17-19-21-27-65-109-80-43-38-77(39-44-80)106-90-31-25-23-29-86(90)88-69-73(35-55-92(88)106)33-47-82-51-57-94(111-82)96-59-53-84(113-96)49-37-76-67-71(3)99(105-76)98(75-61-63-104-64-62-75)100-72(4)68-79(108(100)101(102)103)42-50-85-54-60-97(114-85)95-58-52-83(112-95)48-34-74-36-56-93-89(70-74)87-30-24-26-32-91(87)107(93)78-40-45-81(46-41-78)110-66-28-22-20-18-16-14-12-10-8-6-2/h23-26,29-64,67-70H,5-22,27-28,65-66H2,1-4H3/b47-33+,48-34+,49-37+,50-42+,99-98-
InChIKeyHBIAQHHZIBHEIH-SEAZTYEESA-N
XLogP30.72
TPSA58.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds39
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001581.01
LogP ≤ 530.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[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 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
(e)-4-(5-(2-(9h-carbazol-9-yl)vinyl)thiophen-2-yl)-N,N-bis(4-methoxyphenyl)aniline
CID 168432047
9-Ethyl-3-[4-[2-[5-(9-ethyl-6-methoxycarbazol-3-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-6-methoxycarbazole
CID 102042230
[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
[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
3,6-Bis(1,3-benzoxathiol-2-yl)-9-[6-[3,6-bis(1,3-benzoxathiol-2-yl)carbazol-9-yl]-9-ethylcarbazol-3-yl]carbazole
CID 57591916
3,6-Ditert-butyl-9-[3-[5-[5-[2-[4-[5-[5-[3-(3,6-ditert-butylcarbazol-9-yl)propyl]thiophen-2-yl]thiophen-2-yl]-2-pyridinyl]-4-pyridinyl]thiophen-2-yl]thiophen-2-yl]propyl]carbazole;[2-(4-formyloxy-2-pyridinyl)-4-pyridinyl] formate;ruthenium(2+);diisothiocyanate
CID 58526582
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCCCCCOc1ccc(-n2c3ccccc3c3cc(/C=C/c4ccc(-c5ccc(/C=C/C6=N/C(=C(/c7ccncc7)c7c(C)cc(/C=C/c8ccc(-c9ccc(/C=C/c%10ccc%11c(c%10)c%10ccccc%10n%11-c%10ccc(OCCCCCCCCCCCC)cc%10)s9)s8)n7B(F)F)C(C)=C6)s5)s4)ccc32)cc1.
What is the InChIKey of [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?
The InChIKey is HBIAQHHZIBHEIH-SEAZTYEESA-N. The full InChI is InChI=1S/C100H100BF2N5O2S4/c1-5-7-9-11-13-15-17-19-21-27-65-109-80-43-38-77(39-44-80)106-90-31-25-23-29-86(90)88-69-73(35-55-92(88)106)33-47-82-51-57-94(111-82)96-59-53-84(113-96)49-37-76-67-71(3)99(105-76)98(75-61-63-104-64-62-75)100-72(4)68-79(108(100)101(102)103)42-50-85-54-60-97(114-85)95-58-52-83(112-95)48-34-74-36-56-93-89(70-74)87-30-24-26-32-91(87)107(93)78-40-45-81(46-41-78)110-66-28-22-20-18-16-14-12-10-8-6-2/h23-26,29-64,67-70H,5-22,27-28,65-66H2,1-4H3/b47-33+,48-34+,49-37+,50-42+,99-98-.
What are the key properties of [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?
[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 has a molecular weight of 1581.01 g/mol, XLogP of 30.72, 39 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 177401563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).