[5-[4-[2,9-bis(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-5-yl]-6-(3-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]-2-(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-9-yl]-triphenyl-λ4-sulfane

C119H84N10S4 — CID 170055842

IUPAC[5-[4-[2,9-bis(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-5-yl]-6-(3-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]-2-(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-9-yl]-triphenyl-λ4-sulfane
SMILESc1ccc(S(c2ccccc2)(c2ccccc2)c2ccc3nc4n(-c5nc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)nc(-n6c7ccc(S(c8ccccc8)(c8ccccc8)c8ccccc8)cc7n7c8cc(S(c9ccccc9)(c9ccccc9)c9ccccc9)ccc8nc67)n5)c5ccc(S(c6ccccc6)(c6ccccc6)c6ccccc6)cc5n4c3c2)cc1
InChIInChI=1S/C119H84N10S4/c1-13-44-87(45-14-1)130(88-46-15-2-16-47-88,89-48-17-3-18-49-89)99-72-76-105-111(81-99)126-113-83-101(132(93-56-25-7-26-57-93,94-58-27-8-28-59-94)95-60-29-9-30-61-95)74-78-109(113)128(118(126)120-105)116-122-115(85-42-41-43-86(80-85)125-107-70-39-37-68-103(107)104-69-38-40-71-108(104)125)123-117(124-116)129-110-79-75-102(133(96-62-31-10-32-63-96,97-64-33-11-34-65-97)98-66-35-12-36-67-98)84-114(110)127-112-82-100(73-77-106(112)121-119(127)129)131(90-50-19-4-20-51-90,91-52-21-5-22-53-91)92-54-23-6-24-55-92/h1-84H
InChIKeyBENWAFRRYVPSFZ-UHFFFAOYSA-N
MW1782.32 g/mol
LogP31.49
Rot. Bonds20

About [5-[4-[2,9-bis(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-5-yl]-6-(3-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]-2-(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-9-yl]-triphenyl-λ4-sulfane

[5-[4-[2,9-bis(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-5-yl]-6-(3-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]-2-(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-9-yl]-triphenyl-λ4-sulfane (PubChem CID 170055842) has the molecular formula C119H84N10S4 and a molecular weight of 1782.32 g/mol. Its IUPAC name is [5-[4-[2,9-bis(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-5-yl]-6-(3-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]-2-(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-9-yl]-triphenyl-λ4-sulfane.

Molecular Properties

Compound Name[5-[4-[2,9-bis(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-5-yl]-6-(3-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]-2-(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-9-yl]-triphenyl-λ4-sulfane
PubChem CID170055842
Molecular FormulaC119H84N10S4
Molecular Weight1782.32 g/mol
Exact Mass1780.58
IUPAC Name[5-[4-[2,9-bis(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-5-yl]-6-(3-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]-2-(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-9-yl]-triphenyl-λ4-sulfane
SMILESc1ccc(S(c2ccccc2)(c2ccccc2)c2ccc3nc4n(-c5nc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)nc(-n6c7ccc(S(c8ccccc8)(c8ccccc8)c8ccccc8)cc7n7c8cc(S(c9ccccc9)(c9ccccc9)c9ccccc9)ccc8nc67)n5)c5ccc(S(c6ccccc6)(c6ccccc6)c6ccccc6)cc5n4c3c2)cc1
InChIInChI=1S/C119H84N10S4/c1-13-44-87(45-14-1)130(88-46-15-2-16-47-88,89-48-17-3-18-49-89)99-72-76-105-111(81-99)126-113-83-101(132(93-56-25-7-26-57-93,94-58-27-8-28-59-94)95-60-29-9-30-61-95)74-78-109(113)128(118(126)120-105)116-122-115(85-42-41-43-86(80-85)125-107-70-39-37-68-103(107)104-69-38-40-71-108(104)125)123-117(124-116)129-110-79-75-102(133(96-62-31-10-32-63-96,97-64-33-11-34-65-97)98-66-35-12-36-67-98)84-114(110)127-112-82-100(73-77-106(112)121-119(127)129)131(90-50-19-4-20-51-90,91-52-21-5-22-53-91)92-54-23-6-24-55-92/h1-84H
InChIKeyBENWAFRRYVPSFZ-UHFFFAOYSA-N
XLogP31.49
TPSA88.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001782.32
LogP ≤ 531.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [5-[4-[2,9-bis(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-5-yl]-6-(3-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]-2-(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-9-yl]-triphenyl-λ4-sulfane with MolForge

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Related Compounds

[3-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-(3,5-diphenylphenyl)-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane
CID 170245107
triphenyl-[3-[4-phenyl-6-[1-(9-phenylcarbazol-4-yl)benzimidazolo[1,2-a]benzimidazol-5-yl]-1,3,5-triazin-2-yl]phenyl]-λ4-sulfane
CID 170367205
[9-[2-(3-carbazol-9-ylphenyl)-6-[2-[[3-[9-[2-(3-carbazol-9-ylphenyl)-6-(2-triphenylsilylbenzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]carbazol-3-yl]phenyl]-diphenylsilyl]benzimidazolo[1,2-a]benzimidazol-6-yl]pyrimidin-4-yl]carbazol-3-yl]-triphenylsilane
CID 174093191
9-[4-[4-(3-carbazol-9-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 165051393
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene
CID 129200603
4-carbazol-9-yl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene
CID 122546209
3-(9-phenylcarbazol-3-yl)-9-[4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 134236821
9-[3-[4-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 118901354
[4-[4-(3-carbazol-9-ylcarbazol-9-yl)-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl]phenyl]-triphenyl-λ4-sulfane
CID 170245261
2-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole;2-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-5-[3-(4-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole;5-phenyl-2-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzimidazolo[1,2-a]benzimidazole;9-phenyl-2-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 159288172
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 58511626
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazolo[1,2-a]quinazolin-5-one
CID 171448039

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2,9-bis(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-5-yl]-6-(3-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]-2-(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-9-yl]-triphenyl-λ4-sulfane?
The IUPAC name of [5-[4-[2,9-bis(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-5-yl]-6-(3-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]-2-(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-9-yl]-triphenyl-λ4-sulfane (CID 170055842) is [5-[4-[2,9-bis(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-5-yl]-6-(3-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]-2-(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-9-yl]-triphenyl-λ4-sulfane.
What is the SMILES notation for [5-[4-[2,9-bis(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-5-yl]-6-(3-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]-2-(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-9-yl]-triphenyl-λ4-sulfane?
The canonical SMILES for [5-[4-[2,9-bis(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-5-yl]-6-(3-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]-2-(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-9-yl]-triphenyl-λ4-sulfane is c1ccc(S(c2ccccc2)(c2ccccc2)c2ccc3nc4n(-c5nc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)nc(-n6c7ccc(S(c8ccccc8)(c8ccccc8)c8ccccc8)cc7n7c8cc(S(c9ccccc9)(c9ccccc9)c9ccccc9)ccc8nc67)n5)c5ccc(S(c6ccccc6)(c6ccccc6)c6ccccc6)cc5n4c3c2)cc1.
What is the InChIKey of [5-[4-[2,9-bis(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-5-yl]-6-(3-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]-2-(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-9-yl]-triphenyl-λ4-sulfane?
The InChIKey is BENWAFRRYVPSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C119H84N10S4/c1-13-44-87(45-14-1)130(88-46-15-2-16-47-88,89-48-17-3-18-49-89)99-72-76-105-111(81-99)126-113-83-101(132(93-56-25-7-26-57-93,94-58-27-8-28-59-94)95-60-29-9-30-61-95)74-78-109(113)128(118(126)120-105)116-122-115(85-42-41-43-86(80-85)125-107-70-39-37-68-103(107)104-69-38-40-71-108(104)125)123-117(124-116)129-110-79-75-102(133(96-62-31-10-32-63-96,97-64-33-11-34-65-97)98-66-35-12-36-67-98)84-114(110)127-112-82-100(73-77-106(112)121-119(127)129)131(90-50-19-4-20-51-90,91-52-21-5-22-53-91)92-54-23-6-24-55-92/h1-84H.
What are the key properties of [5-[4-[2,9-bis(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-5-yl]-6-(3-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]-2-(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-9-yl]-triphenyl-λ4-sulfane?
[5-[4-[2,9-bis(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-5-yl]-6-(3-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]-2-(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-9-yl]-triphenyl-λ4-sulfane has a molecular weight of 1782.32 g/mol, XLogP of 31.49, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[2,9-bis(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-5-yl]-6-(3-carbazol-9-ylphenyl)-1,3,5-triazin-2-yl]-2-(triphenyl-λ4-sulfanyl)benzimidazolo[1,2-a]benzimidazol-9-yl]-triphenyl-λ4-sulfane is sourced from PubChem (CID 170055842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).