2-[3-[12-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzothiazole

C55H36N6S — CID 166582827

IUPAC2-[3-[12-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7cccc(-c8nc9ccccc9s8)c7)c6c54)n3)cc21
InChIInChI=1S/C55H36N6S/c1-55(2)43-22-9-6-19-37(43)38-28-27-34(32-44(38)55)52-57-51(33-15-4-3-5-16-33)58-54(59-52)61-47-25-12-8-21-40(47)42-30-29-41-39-20-7-11-24-46(39)60(49(41)50(42)61)36-18-14-17-35(31-36)53-56-45-23-10-13-26-48(45)62-53/h3-32H,1-2H3
InChIKeyXRSQYVIOFLZYHC-UHFFFAOYSA-N
MW813.00 g/mol
LogP13.98
Rot. Bonds5

About 2-[3-[12-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzothiazole

2-[3-[12-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzothiazole (PubChem CID 166582827) has the molecular formula C55H36N6S and a molecular weight of 813.00 g/mol. Its IUPAC name is 2-[3-[12-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-[12-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzothiazole
PubChem CID166582827
Molecular FormulaC55H36N6S
Molecular Weight813.00 g/mol
Exact Mass812.27
IUPAC Name2-[3-[12-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzothiazole
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7cccc(-c8nc9ccccc9s8)c7)c6c54)n3)cc21
InChIInChI=1S/C55H36N6S/c1-55(2)43-22-9-6-19-37(43)38-28-27-34(32-44(38)55)52-57-51(33-15-4-3-5-16-33)58-54(59-52)61-47-25-12-8-21-40(47)42-30-29-41-39-20-7-11-24-46(39)60(49(41)50(42)61)36-18-14-17-35(31-36)53-56-45-23-10-13-26-48(45)62-53/h3-32H,1-2H3
InChIKeyXRSQYVIOFLZYHC-UHFFFAOYSA-N
XLogP13.98
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.00
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-[12-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzothiazole with MolForge

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Related Compounds

11-(9,9-dimethylfluoren-2-yl)-12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385363
12-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-[3-(2-phenylphenyl)phenyl]indolo[2,3-a]carbazole
CID 165165441
1-dibenzothiophen-1-yl-9-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 163668654
9-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-1-(9,9-dimethylfluoren-2-yl)carbazole;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-1-yl]-9-phenylcarbazole;1-(9-phenylcarbazol-2-yl)-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 157295181
12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazole
CID 158627834
12-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-[2-(4-phenylphenyl)phenyl]indolo[2,3-a]carbazole
CID 165165638
11-(9,9-dimethylfluoren-2-yl)-12-(2,6-diphenyl-4-pyridinyl)indolo[2,3-a]carbazole;11-(9,9-dimethylfluoren-2-yl)-12-(2,6-diphenylpyrimidin-4-yl)indolo[2,3-a]carbazole;11-(9,9-dimethylfluoren-2-yl)-12-(4,6-diphenylpyrimidin-2-yl)indolo[2,3-a]carbazole;11-(9,9-dimethylfluoren-2-yl)-12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-a]carbazole;methane
CID 158616372
12-[4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 169037030
11-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12,12-dimethylindeno[2,1-a]carbazole;11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12,12-dimethyl-9-phenylindeno[2,1-a]carbazole;11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethyl-9-phenylindeno[2,1-a]carbazole
CID 165067702
12-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7,7-dimethylindeno[1,2-a]carbazole
CID 162362960
1-(9,9-dimethylfluoren-2-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 147949558
3-(9,9-dimethylfluoren-2-yl)-9-[3-[4-[3-(9,9-dimethylfluoren-2-yl)carbazol-9-yl]-6-[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 134236852

Frequently Asked Questions

What is the IUPAC name of 2-[3-[12-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-[12-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzothiazole (CID 166582827) is 2-[3-[12-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-[12-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-[12-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzothiazole is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7cccc(-c8nc9ccccc9s8)c7)c6c54)n3)cc21.
What is the InChIKey of 2-[3-[12-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzothiazole?
The InChIKey is XRSQYVIOFLZYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N6S/c1-55(2)43-22-9-6-19-37(43)38-28-27-34(32-44(38)55)52-57-51(33-15-4-3-5-16-33)58-54(59-52)61-47-25-12-8-21-40(47)42-30-29-41-39-20-7-11-24-46(39)60(49(41)50(42)61)36-18-14-17-35(31-36)53-56-45-23-10-13-26-48(45)62-53/h3-32H,1-2H3.
What are the key properties of 2-[3-[12-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzothiazole?
2-[3-[12-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzothiazole has a molecular weight of 813.00 g/mol, XLogP of 13.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[12-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 166582827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).