2-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole

C48H43N3OS — CID 21301882

IUPAC2-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole
SMILESCOc1ccc(-n2c(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1
InChIInChI=1S/C48H43N3OS/c1-47(2,3)31-18-26-41-37(28-31)38-29-32(48(4,5)6)19-27-42(38)50(41)33-20-16-30(17-21-33)45-44(46-49-39-13-9-11-15-43(39)53-46)36-12-8-10-14-40(36)51(45)34-22-24-35(52-7)25-23-34/h8-29H,1-7H3
InChIKeyVWRNLXGXIWNHCO-UHFFFAOYSA-N
MW709.96 g/mol
LogP13.27
Rot. Bonds5

About 2-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole

2-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole (PubChem CID 21301882) has the molecular formula C48H43N3OS and a molecular weight of 709.96 g/mol. Its IUPAC name is 2-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole
PubChem CID21301882
Molecular FormulaC48H43N3OS
Molecular Weight709.96 g/mol
Exact Mass709.31
IUPAC Name2-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole
SMILESCOc1ccc(-n2c(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1
InChIInChI=1S/C48H43N3OS/c1-47(2,3)31-18-26-41-37(28-31)38-29-32(48(4,5)6)19-27-42(38)50(41)33-20-16-30(17-21-33)45-44(46-49-39-13-9-11-15-43(39)53-46)36-12-8-10-14-40(36)51(45)34-22-24-35(52-7)25-23-34/h8-29H,1-7H3
InChIKeyVWRNLXGXIWNHCO-UHFFFAOYSA-N
XLogP13.27
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.96
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 57394203
2-[4-[2-(4-Methoxyphenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190477
6-Fluoro-2-[4-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190779
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-Methoxy-2-[4-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190784
6-Methoxy-2-[4-[2-methyl-5-(4-nitrophenyl)pyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72191082
6-Methoxy-3-methyl-2-(4-pyrrolidin-1-ylphenyl)-1,3-benzothiazol-3-ium
CID 170907367
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
2-[4-(Benzotriazol-1-yl)-3-methylphenyl]-6-methoxy-1,3-benzothiazole
CID 127052194
N-[4-(3-fluorophenyl)phenyl]-2-(6-methoxy-9-phenylcarbazol-2-yl)-N-(4-pyren-2-ylphenyl)thieno[3,2-b]thiophen-5-amine
CID 90194074
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole (CID 21301882) is 2-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole is COc1ccc(-n2c(-c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc3)c(-c3nc4ccccc4s3)c3ccccc32)cc1.
What is the InChIKey of 2-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole?
The InChIKey is VWRNLXGXIWNHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43N3OS/c1-47(2,3)31-18-26-41-37(28-31)38-29-32(48(4,5)6)19-27-42(38)50(41)33-20-16-30(17-21-33)45-44(46-49-39-13-9-11-15-43(39)53-46)36-12-8-10-14-40(36)51(45)34-22-24-35(52-7)25-23-34/h8-29H,1-7H3.
What are the key properties of 2-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole?
2-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole has a molecular weight of 709.96 g/mol, XLogP of 13.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1-(4-methoxyphenyl)indol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 21301882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).