2-[2-[4-[4-[3-(1,3-benzothiazol-2-yl)-1-phenylindol-2-yl]phenyl]phenyl]-1-phenylindol-3-yl]-1,3-benzothiazole

C54H34N4S2 — CID 59999886

IUPAC2-[2-[4-[4-[3-(1,3-benzothiazol-2-yl)-1-phenylindol-2-yl]phenyl]phenyl]-1-phenylindol-3-yl]-1,3-benzothiazole
SMILESc1ccc(-n2c(-c3ccc(-c4ccc(-c5c(-c6nc7ccccc7s6)c6ccccc6n5-c5ccccc5)cc4)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1
InChIInChI=1S/C54H34N4S2/c1-3-15-39(16-4-1)57-45-23-11-7-19-41(45)49(53-55-43-21-9-13-25-47(43)59-53)51(57)37-31-27-35(28-32-37)36-29-33-38(34-30-36)52-50(54-56-44-22-10-14-26-48(44)60-54)42-20-8-12-24-46(42)58(52)40-17-5-2-6-18-40/h1-34H
InChIKeyYHWHAFBOVIYMCQ-UHFFFAOYSA-N
MW803.03 g/mol
LogP15.13
Rot. Bonds7

About 2-[2-[4-[4-[3-(1,3-benzothiazol-2-yl)-1-phenylindol-2-yl]phenyl]phenyl]-1-phenylindol-3-yl]-1,3-benzothiazole

2-[2-[4-[4-[3-(1,3-benzothiazol-2-yl)-1-phenylindol-2-yl]phenyl]phenyl]-1-phenylindol-3-yl]-1,3-benzothiazole (PubChem CID 59999886) has the molecular formula C54H34N4S2 and a molecular weight of 803.03 g/mol. Its IUPAC name is 2-[2-[4-[4-[3-(1,3-benzothiazol-2-yl)-1-phenylindol-2-yl]phenyl]phenyl]-1-phenylindol-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[4-[4-[3-(1,3-benzothiazol-2-yl)-1-phenylindol-2-yl]phenyl]phenyl]-1-phenylindol-3-yl]-1,3-benzothiazole
PubChem CID59999886
Molecular FormulaC54H34N4S2
Molecular Weight803.03 g/mol
Exact Mass802.22
IUPAC Name2-[2-[4-[4-[3-(1,3-benzothiazol-2-yl)-1-phenylindol-2-yl]phenyl]phenyl]-1-phenylindol-3-yl]-1,3-benzothiazole
SMILESc1ccc(-n2c(-c3ccc(-c4ccc(-c5c(-c6nc7ccccc7s6)c6ccccc6n5-c5ccccc5)cc4)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1
InChIInChI=1S/C54H34N4S2/c1-3-15-39(16-4-1)57-45-23-11-7-19-41(45)49(53-55-43-21-9-13-25-47(43)59-53)51(57)37-31-27-35(28-32-37)36-29-33-38(34-30-36)52-50(54-56-44-22-10-14-26-48(44)60-54)42-20-8-12-24-46(42)58(52)40-17-5-2-6-18-40/h1-34H
InChIKeyYHWHAFBOVIYMCQ-UHFFFAOYSA-N
XLogP15.13
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.03
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Cyanines, 9
CID 53249066
(1Z,3E,28E,30Z)-6,26,32,52-tetrathia-39,45-diaza-13,19-diazonianonacyclo[43.7.0.05,13.07,12.019,27.020,25.031,39.033,38.046,51]dopentaconta-1,3,5(13),7,9,11,19(27),20,22,24,28,30,33,35,37,46,48,50-octadecaene
CID 54581735
2,8-Bis(9H-carbazol-9-yl)dibenzothiophene
CID 59348313
(2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole chloride
CID 45266425
(1Z,3E,26Z,28E)-6,25,31,50-tetrathia-18,43-diaza-13,38-diazonianonacyclo[41.7.0.05,13.07,12.018,26.019,24.030,38.032,37.044,49]pentaconta-1,3,5(13),7,9,11,19,21,23,26,28,30(38),32,34,36,44,46,48-octadecaene dibromide
CID 53249065
(1Z,3E,30Z,32E)-6,29,35,58-tetrathia-22,51-diaza-13,42-diazonianonacyclo[49.7.0.05,13.07,12.022,30.023,28.034,42.036,41.052,57]octapentaconta-1,3,5(13),7,9,11,23,25,27,30,32,34(42),36,38,40,52,54,56-octadecaene dibromide
CID 54582721
(1Z,3E,28Z,30E)-6,27,33,54-tetrathia-20,47-diaza-13,40-diazonianonacyclo[45.7.0.05,13.07,12.020,28.021,26.032,40.034,39.048,53]tetrapentaconta-1,3,5(13),7,9,11,21,23,25,28,30,32(40),34,36,38,48,50,52-octadecaene dibromide
CID 54583697
2-[4-[2-Methyl-5-(4-methylphenyl)pyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190162
6-Fluoro-2-[4-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190480
2-[(2,4-Diphenyl-3-quinolyl)sulfanyl]-1,3-benzothiazole
CID 56641749
2-[[4-Phenyl-2-(p-tolyl)-3-quinolyl]sulfanyl]-1,3-benzothiazole
CID 56641872
2-[[2-(2-Naphthyl)-4-phenyl-3-quinolyl]sulfanyl]-1,3-benzothiazole
CID 56641876

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[3-(1,3-benzothiazol-2-yl)-1-phenylindol-2-yl]phenyl]phenyl]-1-phenylindol-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[4-[4-[3-(1,3-benzothiazol-2-yl)-1-phenylindol-2-yl]phenyl]phenyl]-1-phenylindol-3-yl]-1,3-benzothiazole (CID 59999886) is 2-[2-[4-[4-[3-(1,3-benzothiazol-2-yl)-1-phenylindol-2-yl]phenyl]phenyl]-1-phenylindol-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[4-[4-[3-(1,3-benzothiazol-2-yl)-1-phenylindol-2-yl]phenyl]phenyl]-1-phenylindol-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[4-[4-[3-(1,3-benzothiazol-2-yl)-1-phenylindol-2-yl]phenyl]phenyl]-1-phenylindol-3-yl]-1,3-benzothiazole is c1ccc(-n2c(-c3ccc(-c4ccc(-c5c(-c6nc7ccccc7s6)c6ccccc6n5-c5ccccc5)cc4)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1.
What is the InChIKey of 2-[2-[4-[4-[3-(1,3-benzothiazol-2-yl)-1-phenylindol-2-yl]phenyl]phenyl]-1-phenylindol-3-yl]-1,3-benzothiazole?
The InChIKey is YHWHAFBOVIYMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4S2/c1-3-15-39(16-4-1)57-45-23-11-7-19-41(45)49(53-55-43-21-9-13-25-47(43)59-53)51(57)37-31-27-35(28-32-37)36-29-33-38(34-30-36)52-50(54-56-44-22-10-14-26-48(44)60-54)42-20-8-12-24-46(42)58(52)40-17-5-2-6-18-40/h1-34H.
What are the key properties of 2-[2-[4-[4-[3-(1,3-benzothiazol-2-yl)-1-phenylindol-2-yl]phenyl]phenyl]-1-phenylindol-3-yl]-1,3-benzothiazole?
2-[2-[4-[4-[3-(1,3-benzothiazol-2-yl)-1-phenylindol-2-yl]phenyl]phenyl]-1-phenylindol-3-yl]-1,3-benzothiazole has a molecular weight of 803.03 g/mol, XLogP of 15.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[3-(1,3-benzothiazol-2-yl)-1-phenylindol-2-yl]phenyl]phenyl]-1-phenylindol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 59999886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).