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

C63H43N5O3S2 — CID 21301878

IUPAC2-[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
SMILESCOc1ccc(-n2c(-c3ccc4c(c3)c3cc(-c5c(-c6nc7ccccc7s6)c6ccccc6n5-c5ccc(OC)cc5)ccc3n4-c3ccc(OC)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1
InChIInChI=1S/C63H43N5O3S2/c1-69-43-28-22-40(23-29-43)66-54-34-20-38(60-58(62-64-50-14-6-10-18-56(50)72-62)46-12-4-8-16-52(46)67(60)41-24-30-44(70-2)31-25-41)36-48(54)49-37-39(21-35-55(49)66)61-59(63-65-51-15-7-11-19-57(51)73-63)47-13-5-9-17-53(47)68(61)42-26-32-45(71-3)33-27-42/h4-37H,1-3H3
InChIKeyUCLZHBJBEHVKRY-UHFFFAOYSA-N
MW982.20 g/mol
LogP16.58
Rot. Bonds10

About 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

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 (PubChem CID 21301878) has the molecular formula C63H43N5O3S2 and a molecular weight of 982.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID21301878
Molecular FormulaC63H43N5O3S2
Molecular Weight982.20 g/mol
Exact Mass981.28
IUPAC Name2-[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
SMILESCOc1ccc(-n2c(-c3ccc4c(c3)c3cc(-c5c(-c6nc7ccccc7s6)c6ccccc6n5-c5ccc(OC)cc5)ccc3n4-c3ccc(OC)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1
InChIInChI=1S/C63H43N5O3S2/c1-69-43-28-22-40(23-29-43)66-54-34-20-38(60-58(62-64-50-14-6-10-18-56(50)72-62)46-12-4-8-16-52(46)67(60)41-24-30-44(70-2)31-25-41)36-48(54)49-37-39(21-35-55(49)66)61-59(63-65-51-15-7-11-19-57(51)73-63)47-13-5-9-17-53(47)68(61)42-26-32-45(71-3)33-27-42/h4-37H,1-3H3
InChIKeyUCLZHBJBEHVKRY-UHFFFAOYSA-N
XLogP16.58
TPSA68.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.20
LogP ≤ 516.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

6-Methoxy-2-[4-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190782
2-[4-[2-(4-Fluorophenyl)-5-methylpyrrol-1-yl]phenyl]-6-methoxy-1,3-benzothiazole
CID 72190783
6,6'-(3-((9,9-dimethyl-9h-fluoren-3-yl)(4-methoxyphenyl)amino)thiophene-2,5-diyl)bis(N-(9,9-dimethyl-9h-fluoren-2-yl)-N,9-bis(4-methoxyphenyl)-9h-carbazol-3-amine)
CID 164853834
Bis(3,6-ditert-butyl-9-[2-methyl-6-phenyl-4-(trifluoromethyl)phenyl]carbazole);3,6-ditert-butyl-9-[2-methyl-6-thiophen-2-yl-4-(trifluoromethyl)phenyl]carbazole;3,6-ditert-butyl-9-[2-methyl-4-(trifluoromethyl)phenyl]carbazole;3-methoxy-6-methyl-9-[2-methyl-4-(trifluoromethyl)phenyl]carbazole
CID 158304994
2-(9-Ethyl-6-methoxycarbazol-3-yl)-1,3-benzothiazole
CID 155929743
2-[5-[1-[3-(1,3-Benzothiazol-2-yl)-4-methoxyphenyl]-2,2-diphenylethenyl]-2-methoxyphenyl]-1,3-benzothiazole
CID 168303784
9,9'-(Sulfonylbis(4,1-phenylene))bis(3-methoxy-6-(thiophen-2-yl)-9h-carbazole)
CID 168356111
(e)-4-(5-(2-(9h-carbazol-9-yl)vinyl)thiophen-2-yl)-N,N-bis(4-methoxyphenyl)aniline
CID 168432047
3-(6-benzothiazolyl-9-hexyl-9h-carbazol-3-yl)-2-cyano-N-(4-methoxyphenyl)-acrylamide
CID 175666539
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-[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
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-n2c(-c3ccc4c(c3)c3cc(-c5c(-c6nc7ccccc7s6)c6ccccc6n5-c5ccc(OC)cc5)ccc3n4-c3ccc(OC)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is UCLZHBJBEHVKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H43N5O3S2/c1-69-43-28-22-40(23-29-43)66-54-34-20-38(60-58(62-64-50-14-6-10-18-56(50)72-62)46-12-4-8-16-52(46)67(60)41-24-30-44(70-2)31-25-41)36-48(54)49-37-39(21-35-55(49)66)61-59(63-65-51-15-7-11-19-57(51)73-63)47-13-5-9-17-53(47)68(61)42-26-32-45(71-3)33-27-42/h4-37H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 982.20 g/mol, XLogP of 16.58, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21301878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).