2-[6-[2-[6-(1,3-benzothiazol-2-yl)-9-ethylcarbazol-3-yl]ethenyl]-9-ethylcarbazol-3-yl]-1,3-benzothiazole

C44H32N4S2 — CID 123892053

IUPAC2-[6-[2-[6-(1,3-benzothiazol-2-yl)-9-ethylcarbazol-3-yl]ethenyl]-9-ethylcarbazol-3-yl]-1,3-benzothiazole
SMILESCCn1c2ccc(C=Cc3ccc4c(c3)c3cc(-c5nc6ccccc6s5)ccc3n4CC)cc2c2cc(-c3nc4ccccc4s3)ccc21
InChIInChI=1S/C44H32N4S2/c1-3-47-37-19-15-27(23-31(37)33-25-29(17-21-39(33)47)43-45-35-9-5-7-11-41(35)49-43)13-14-28-16-20-38-32(24-28)34-26-30(18-22-40(34)48(38)4-2)44-46-36-10-6-8-12-42(36)50-44/h5-26H,3-4H2,1-2H3
InChIKeyHLWFMQDDSMWSOR-UHFFFAOYSA-N
MW680.90 g/mol
LogP12.67
Rot. Bonds6

About 2-[6-[2-[6-(1,3-benzothiazol-2-yl)-9-ethylcarbazol-3-yl]ethenyl]-9-ethylcarbazol-3-yl]-1,3-benzothiazole

2-[6-[2-[6-(1,3-benzothiazol-2-yl)-9-ethylcarbazol-3-yl]ethenyl]-9-ethylcarbazol-3-yl]-1,3-benzothiazole (PubChem CID 123892053) has the molecular formula C44H32N4S2 and a molecular weight of 680.90 g/mol. Its IUPAC name is 2-[6-[2-[6-(1,3-benzothiazol-2-yl)-9-ethylcarbazol-3-yl]ethenyl]-9-ethylcarbazol-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-[2-[6-(1,3-benzothiazol-2-yl)-9-ethylcarbazol-3-yl]ethenyl]-9-ethylcarbazol-3-yl]-1,3-benzothiazole
PubChem CID123892053
Molecular FormulaC44H32N4S2
Molecular Weight680.90 g/mol
Exact Mass680.21
IUPAC Name2-[6-[2-[6-(1,3-benzothiazol-2-yl)-9-ethylcarbazol-3-yl]ethenyl]-9-ethylcarbazol-3-yl]-1,3-benzothiazole
SMILESCCn1c2ccc(C=Cc3ccc4c(c3)c3cc(-c5nc6ccccc6s5)ccc3n4CC)cc2c2cc(-c3nc4ccccc4s3)ccc21
InChIInChI=1S/C44H32N4S2/c1-3-47-37-19-15-27(23-31(37)33-25-29(17-21-39(33)47)43-45-35-9-5-7-11-41(35)49-43)13-14-28-16-20-38-32(24-28)34-26-30(18-22-40(34)48(38)4-2)44-46-36-10-6-8-12-42(36)50-44/h5-26H,3-4H2,1-2H3
InChIKeyHLWFMQDDSMWSOR-UHFFFAOYSA-N
XLogP12.67
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.90
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Cyanines, 9
CID 53249066
3-Ethyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1-propen-1-yl]-1,3-benzothiazol-3-ium
CID 2859122
AC-93253 iodide
CID 2255545
(R)-2-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)benzo[d]thiazole
CID 11603194
6-Fluoro-2-(1-methylindol-5-yl)-1,3-benzothiazole
CID 92131165
(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
N,N-dimethyl-4-[(E)-2-[3-[(2-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57391592
N,N-dimethyl-4-[(E)-2-[3-[(4-phenylphenyl)methyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57395066
N,N-dimethyl-4-[(E)-2-[3-(naphthalen-2-ylmethyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57395970
4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 57399430
4-[(E)-2-[3-(4,4-diphenylbutyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 57399673
N,N-dimethyl-4-[(E)-2-[3-(5-phenylpentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
CID 57401431

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[6-(1,3-benzothiazol-2-yl)-9-ethylcarbazol-3-yl]ethenyl]-9-ethylcarbazol-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[6-[2-[6-(1,3-benzothiazol-2-yl)-9-ethylcarbazol-3-yl]ethenyl]-9-ethylcarbazol-3-yl]-1,3-benzothiazole (CID 123892053) is 2-[6-[2-[6-(1,3-benzothiazol-2-yl)-9-ethylcarbazol-3-yl]ethenyl]-9-ethylcarbazol-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[6-[2-[6-(1,3-benzothiazol-2-yl)-9-ethylcarbazol-3-yl]ethenyl]-9-ethylcarbazol-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[6-[2-[6-(1,3-benzothiazol-2-yl)-9-ethylcarbazol-3-yl]ethenyl]-9-ethylcarbazol-3-yl]-1,3-benzothiazole is CCn1c2ccc(C=Cc3ccc4c(c3)c3cc(-c5nc6ccccc6s5)ccc3n4CC)cc2c2cc(-c3nc4ccccc4s3)ccc21.
What is the InChIKey of 2-[6-[2-[6-(1,3-benzothiazol-2-yl)-9-ethylcarbazol-3-yl]ethenyl]-9-ethylcarbazol-3-yl]-1,3-benzothiazole?
The InChIKey is HLWFMQDDSMWSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N4S2/c1-3-47-37-19-15-27(23-31(37)33-25-29(17-21-39(33)47)43-45-35-9-5-7-11-41(35)49-43)13-14-28-16-20-38-32(24-28)34-26-30(18-22-40(34)48(38)4-2)44-46-36-10-6-8-12-42(36)50-44/h5-26H,3-4H2,1-2H3.
What are the key properties of 2-[6-[2-[6-(1,3-benzothiazol-2-yl)-9-ethylcarbazol-3-yl]ethenyl]-9-ethylcarbazol-3-yl]-1,3-benzothiazole?
2-[6-[2-[6-(1,3-benzothiazol-2-yl)-9-ethylcarbazol-3-yl]ethenyl]-9-ethylcarbazol-3-yl]-1,3-benzothiazole has a molecular weight of 680.90 g/mol, XLogP of 12.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[6-(1,3-benzothiazol-2-yl)-9-ethylcarbazol-3-yl]ethenyl]-9-ethylcarbazol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 123892053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).