[4-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-carbazol-9-yl-4-pyridinyl]phenyl]-dibenzothiophen-4-yl-diphenyl-λ4-sulfane

C60H39N5S2 — CID 156574223

IUPAC[4-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-carbazol-9-yl-4-pyridinyl]phenyl]-dibenzothiophen-4-yl-diphenyl-λ4-sulfane
SMILESc1ccc(S(c2ccccc2)(c2ccc(-c3cc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5n5c6ccccc6nc45)c3)cc2)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C60H39N5S2/c1-3-18-42(19-4-1)67(43-20-5-2-6-21-43,56-33-17-25-48-47-24-9-16-32-55(47)66-59(48)56)44-36-34-40(35-37-44)41-38-57(63-50-27-11-7-22-45(50)46-23-8-12-28-51(46)63)62-58(39-41)65-54-31-15-14-30-53(54)64-52-29-13-10-26-49(52)61-60(64)65/h1-39H
InChIKeyUWTLPTXROJYQOX-UHFFFAOYSA-N
MW894.14 g/mol
LogP16.30
Rot. Bonds7

About [4-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-carbazol-9-yl-4-pyridinyl]phenyl]-dibenzothiophen-4-yl-diphenyl-λ4-sulfane

[4-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-carbazol-9-yl-4-pyridinyl]phenyl]-dibenzothiophen-4-yl-diphenyl-λ4-sulfane (PubChem CID 156574223) has the molecular formula C60H39N5S2 and a molecular weight of 894.14 g/mol. Its IUPAC name is [4-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-carbazol-9-yl-4-pyridinyl]phenyl]-dibenzothiophen-4-yl-diphenyl-λ4-sulfane.

Molecular Properties

Compound Name[4-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-carbazol-9-yl-4-pyridinyl]phenyl]-dibenzothiophen-4-yl-diphenyl-λ4-sulfane
PubChem CID156574223
Molecular FormulaC60H39N5S2
Molecular Weight894.14 g/mol
Exact Mass893.26
IUPAC Name[4-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-carbazol-9-yl-4-pyridinyl]phenyl]-dibenzothiophen-4-yl-diphenyl-λ4-sulfane
SMILESc1ccc(S(c2ccccc2)(c2ccc(-c3cc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5n5c6ccccc6nc45)c3)cc2)c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C60H39N5S2/c1-3-18-42(19-4-1)67(43-20-5-2-6-21-43,56-33-17-25-48-47-24-9-16-32-55(47)66-59(48)56)44-36-34-40(35-37-44)41-38-57(63-50-27-11-7-22-45(50)46-23-8-12-28-51(46)63)62-58(39-41)65-54-31-15-14-30-53(54)64-52-29-13-10-26-49(52)61-60(64)65/h1-39H
InChIKeyUWTLPTXROJYQOX-UHFFFAOYSA-N
XLogP16.30
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.14
LogP ≤ 516.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-carbazol-9-yl-4-pyridinyl]phenyl]-dibenzothiophen-4-yl-diphenyl-λ4-sulfane with MolForge

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Related Compounds

5-(6-carbazol-9-yl-4-pyridin-4-yl-2-pyridinyl)benzimidazolo[1,2-a]benzimidazole
CID 170420670
2-dibenzothiophen-4-yl-5-quinoxalin-2-ylbenzimidazolo[1,2-a]benzimidazole;2-(3-phenylphenyl)-5-quinoxalin-2-ylbenzimidazolo[1,2-a]benzimidazole;2-(4-phenylphenyl)-5-quinoxalin-2-ylbenzimidazolo[1,2-a]benzimidazole;2-phenyl-5-quinoxalin-2-ylbenzimidazolo[1,2-a]benzimidazole
CID 160750718
[2-[2-[6-[6-(benzimidazolo[1,2-a]benzimidazol-5-yl)-4-[[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-diphenylsilyl]-2-pyridinyl]benzimidazolo[1,2-a]benzimidazol-3-yl]benzimidazolo[1,2-a]benzimidazol-6-yl]-6-carbazol-9-yl-4-pyridinyl]-dibenzothiophen-2-yl-diphenylsilane
CID 174093669
[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-[8-[dibenzothiophen-4-yl(diphenyl)-λ4-sulfanyl]dibenzothiophen-2-yl]-diphenyl-λ4-sulfane
CID 130411696
3-[9-(6-dibenzothiophen-4-yl-4-phenyl-2-pyridinyl)carbazol-3-yl]-9-phenylcarbazole
CID 126627612
6-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[1]benzothiolo[2,3-b]indole
CID 146631411
5-[2-[2-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-4-pyridinyl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 146626082
2-dibenzofuran-4-yl-5-(2,6-diphenylpyrimidin-4-yl)benzimidazolo[1,2-a]benzimidazole;2-dibenzothiophen-2-yl-5-(2,6-diphenylpyrimidin-4-yl)benzimidazolo[1,2-a]benzimidazole;2-dibenzothiophen-4-yl-5-(2,6-diphenylpyrimidin-4-yl)benzimidazolo[1,2-a]benzimidazole;2-(3,5-diphenylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)benzimidazolo[1,2-a]benzimidazole
CID 159706293
tetra(dibenzothiophen-4-yl)-λ4-sulfane
CID 134590724
5-[3-(6-carbazol-9-yl-2-pyridinyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 140932542
5-dibenzothiophen-2-yl-N,N-bis(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazol-2-amine
CID 139482529
5-[4-(4-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 170284536

Frequently Asked Questions

What is the IUPAC name of [4-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-carbazol-9-yl-4-pyridinyl]phenyl]-dibenzothiophen-4-yl-diphenyl-λ4-sulfane?
The IUPAC name of [4-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-carbazol-9-yl-4-pyridinyl]phenyl]-dibenzothiophen-4-yl-diphenyl-λ4-sulfane (CID 156574223) is [4-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-carbazol-9-yl-4-pyridinyl]phenyl]-dibenzothiophen-4-yl-diphenyl-λ4-sulfane.
What is the SMILES notation for [4-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-carbazol-9-yl-4-pyridinyl]phenyl]-dibenzothiophen-4-yl-diphenyl-λ4-sulfane?
The canonical SMILES for [4-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-carbazol-9-yl-4-pyridinyl]phenyl]-dibenzothiophen-4-yl-diphenyl-λ4-sulfane is c1ccc(S(c2ccccc2)(c2ccc(-c3cc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5n5c6ccccc6nc45)c3)cc2)c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of [4-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-carbazol-9-yl-4-pyridinyl]phenyl]-dibenzothiophen-4-yl-diphenyl-λ4-sulfane?
The InChIKey is UWTLPTXROJYQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N5S2/c1-3-18-42(19-4-1)67(43-20-5-2-6-21-43,56-33-17-25-48-47-24-9-16-32-55(47)66-59(48)56)44-36-34-40(35-37-44)41-38-57(63-50-27-11-7-22-45(50)46-23-8-12-28-51(46)63)62-58(39-41)65-54-31-15-14-30-53(54)64-52-29-13-10-26-49(52)61-60(64)65/h1-39H.
What are the key properties of [4-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-carbazol-9-yl-4-pyridinyl]phenyl]-dibenzothiophen-4-yl-diphenyl-λ4-sulfane?
[4-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-carbazol-9-yl-4-pyridinyl]phenyl]-dibenzothiophen-4-yl-diphenyl-λ4-sulfane has a molecular weight of 894.14 g/mol, XLogP of 16.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-6-carbazol-9-yl-4-pyridinyl]phenyl]-dibenzothiophen-4-yl-diphenyl-λ4-sulfane is sourced from PubChem (CID 156574223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).