2,7-ditert-butyl-5',6'-bis(3,7-diphenylphenothiazin-10-yl)-1',1',3',3'-tetramethyl-7'-(trifluoromethyl)spiro[fluorene-9,2'-indene]-4'-carbonitrile

C83H68F3N3S2 — CID 122609868

IUPAC2,7-ditert-butyl-5',6'-bis(3,7-diphenylphenothiazin-10-yl)-1',1',3',3'-tetramethyl-7'-(trifluoromethyl)spiro[fluorene-9,2'-indene]-4'-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)C(C)(C)c2c(C#N)c(N3c4ccc(-c5ccccc5)cc4Sc4cc(-c5ccccc5)ccc43)c(N3c4ccc(-c5ccccc5)cc4Sc4cc(-c5ccccc5)ccc43)c(C(F)(F)F)c2C1(C)C
InChIInChI=1S/C83H68F3N3S2/c1-78(2,3)58-35-37-60-61-38-36-59(79(4,5)6)48-64(61)82(63(60)47-58)80(7,8)73-62(49-87)76(88-65-39-31-54(50-23-15-11-16-24-50)43-69(65)90-70-44-55(32-40-66(70)88)51-25-17-12-18-26-51)77(75(83(84,85)86)74(73)81(82,9)10)89-67-41-33-56(52-27-19-13-20-28-52)45-71(67)91-72-46-57(34-42-68(72)89)53-29-21-14-22-30-53/h11-48H,1-10H3
InChIKeyKHRVKYSUUHTLBL-UHFFFAOYSA-N
MW1228.61 g/mol
LogP24.24
Rot. Bonds6

About 2,7-ditert-butyl-5',6'-bis(3,7-diphenylphenothiazin-10-yl)-1',1',3',3'-tetramethyl-7'-(trifluoromethyl)spiro[fluorene-9,2'-indene]-4'-carbonitrile

2,7-ditert-butyl-5',6'-bis(3,7-diphenylphenothiazin-10-yl)-1',1',3',3'-tetramethyl-7'-(trifluoromethyl)spiro[fluorene-9,2'-indene]-4'-carbonitrile (PubChem CID 122609868) has the molecular formula C83H68F3N3S2 and a molecular weight of 1228.61 g/mol. Its IUPAC name is 2,7-ditert-butyl-5',6'-bis(3,7-diphenylphenothiazin-10-yl)-1',1',3',3'-tetramethyl-7'-(trifluoromethyl)spiro[fluorene-9,2'-indene]-4'-carbonitrile.

Molecular Properties

Compound Name2,7-ditert-butyl-5',6'-bis(3,7-diphenylphenothiazin-10-yl)-1',1',3',3'-tetramethyl-7'-(trifluoromethyl)spiro[fluorene-9,2'-indene]-4'-carbonitrile
PubChem CID122609868
Molecular FormulaC83H68F3N3S2
Molecular Weight1228.61 g/mol
Exact Mass1227.48
IUPAC Name2,7-ditert-butyl-5',6'-bis(3,7-diphenylphenothiazin-10-yl)-1',1',3',3'-tetramethyl-7'-(trifluoromethyl)spiro[fluorene-9,2'-indene]-4'-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)C(C)(C)c2c(C#N)c(N3c4ccc(-c5ccccc5)cc4Sc4cc(-c5ccccc5)ccc43)c(N3c4ccc(-c5ccccc5)cc4Sc4cc(-c5ccccc5)ccc43)c(C(F)(F)F)c2C1(C)C
InChIInChI=1S/C83H68F3N3S2/c1-78(2,3)58-35-37-60-61-38-36-59(79(4,5)6)48-64(61)82(63(60)47-58)80(7,8)73-62(49-87)76(88-65-39-31-54(50-23-15-11-16-24-50)43-69(65)90-70-44-55(32-40-66(70)88)51-25-17-12-18-26-51)77(75(83(84,85)86)74(73)81(82,9)10)89-67-41-33-56(52-27-19-13-20-28-52)45-71(67)91-72-46-57(34-42-68(72)89)53-29-21-14-22-30-53/h11-48H,1-10H3
InChIKeyKHRVKYSUUHTLBL-UHFFFAOYSA-N
XLogP24.24
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001228.61
LogP ≤ 524.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,7-ditert-butyl-5',6'-bis(3,7-diphenylphenothiazin-10-yl)-1',1',3',3'-tetramethyl-7'-(trifluoromethyl)spiro[fluorene-9,2'-indene]-4'-carbonitrile with MolForge

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Related Compounds

2,3,4,6-tetra(phenothiazin-10-yl)-5-(trifluoromethyl)benzonitrile
CID 134169867
2-tert-butyl-7-[4-[9,9-dimethyl-7-(3-phenylphenyl)fluoren-2-yl]phenyl]-9,9-dimethylfluorene
CID 58881044
9,9-dimethyl-10-(2,7,7'-tritert-butyl-9,9'-spirobi[fluorene]-2'-yl)acridine;9,9-dimethyl-10-(2',7,7'-trifluoro-9,9'-spirobi[fluorene]-2-yl)acridine;9,9-dimethyl-10-(2,7,7'-triphenyl-9,9'-spirobi[fluorene]-2'-yl)acridine;10-(2,7,7'-tritert-butyl-9,9'-spirobi[fluorene]-2'-yl)phenothiazine;10-(2,7,7'-triphenyl-9,9'-spirobi[fluorene]-2'-yl)phenothiazine
CID 159439505
9,9-dimethyl-10-(2,7,7'-tritert-butyl-9,9'-spirobi[fluorene]-2'-yl)acridine;9,9-dimethyl-10-(2',7,7'-trifluoro-9,9'-spirobi[fluorene]-2-yl)acridine;10-(2'-fluoro-7,7'-diphenyl-9,9'-spirobi[fluorene]-2-yl)-9,9-dimethylacridine;10-(2,7,7'-tritert-butyl-9,9'-spirobi[fluorene]-2'-yl)phenothiazine;10-(2,7,7'-triphenyl-9,9'-spirobi[fluorene]-2'-yl)phenothiazine
CID 159221701
5,6,7-tris(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetramethyl-2H-indene-4-carbonitrile
CID 122607612
6,7-bis(9,9-dimethyl-2,7-diphenylacridin-10-yl)-1,1,3,3-tetrafluoro-2,2-dimethylindene-4,5-dicarbonitrile
CID 122609902
5,7-bis(3,7-diphenylphenoxazin-10-yl)-6-fluoro-1,1,2,3,3-pentamethylisoindole-4-carbonitrile
CID 122609789
10-[2,5-ditert-butyl-3-phenothiazin-10-yl-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]phenothiazine
CID 139553126
2,3,5,6-tetrakis(benzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-(trifluoromethyl)benzonitrile;2,3,5,6-tetrakis(9,9-dimethylacridin-10-yl)-4-(trifluoromethyl)benzonitrile
CID 159645026
6,7-bis(3,7-diphenylphenoxazin-10-yl)-1,1,3,3-tetramethyl-2H-indene-4,5-dicarbonitrile
CID 122609903
2,5-bis(10-phenylphenothiazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 137369294
8-(3,7-diphenylphenothiazin-10-yl)naphthalene-1-carbonitrile
CID 122435285

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-5',6'-bis(3,7-diphenylphenothiazin-10-yl)-1',1',3',3'-tetramethyl-7'-(trifluoromethyl)spiro[fluorene-9,2'-indene]-4'-carbonitrile?
The IUPAC name of 2,7-ditert-butyl-5',6'-bis(3,7-diphenylphenothiazin-10-yl)-1',1',3',3'-tetramethyl-7'-(trifluoromethyl)spiro[fluorene-9,2'-indene]-4'-carbonitrile (CID 122609868) is 2,7-ditert-butyl-5',6'-bis(3,7-diphenylphenothiazin-10-yl)-1',1',3',3'-tetramethyl-7'-(trifluoromethyl)spiro[fluorene-9,2'-indene]-4'-carbonitrile.
What is the SMILES notation for 2,7-ditert-butyl-5',6'-bis(3,7-diphenylphenothiazin-10-yl)-1',1',3',3'-tetramethyl-7'-(trifluoromethyl)spiro[fluorene-9,2'-indene]-4'-carbonitrile?
The canonical SMILES for 2,7-ditert-butyl-5',6'-bis(3,7-diphenylphenothiazin-10-yl)-1',1',3',3'-tetramethyl-7'-(trifluoromethyl)spiro[fluorene-9,2'-indene]-4'-carbonitrile is CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)C(C)(C)c2c(C#N)c(N3c4ccc(-c5ccccc5)cc4Sc4cc(-c5ccccc5)ccc43)c(N3c4ccc(-c5ccccc5)cc4Sc4cc(-c5ccccc5)ccc43)c(C(F)(F)F)c2C1(C)C.
What is the InChIKey of 2,7-ditert-butyl-5',6'-bis(3,7-diphenylphenothiazin-10-yl)-1',1',3',3'-tetramethyl-7'-(trifluoromethyl)spiro[fluorene-9,2'-indene]-4'-carbonitrile?
The InChIKey is KHRVKYSUUHTLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H68F3N3S2/c1-78(2,3)58-35-37-60-61-38-36-59(79(4,5)6)48-64(61)82(63(60)47-58)80(7,8)73-62(49-87)76(88-65-39-31-54(50-23-15-11-16-24-50)43-69(65)90-70-44-55(32-40-66(70)88)51-25-17-12-18-26-51)77(75(83(84,85)86)74(73)81(82,9)10)89-67-41-33-56(52-27-19-13-20-28-52)45-71(67)91-72-46-57(34-42-68(72)89)53-29-21-14-22-30-53/h11-48H,1-10H3.
What are the key properties of 2,7-ditert-butyl-5',6'-bis(3,7-diphenylphenothiazin-10-yl)-1',1',3',3'-tetramethyl-7'-(trifluoromethyl)spiro[fluorene-9,2'-indene]-4'-carbonitrile?
2,7-ditert-butyl-5',6'-bis(3,7-diphenylphenothiazin-10-yl)-1',1',3',3'-tetramethyl-7'-(trifluoromethyl)spiro[fluorene-9,2'-indene]-4'-carbonitrile has a molecular weight of 1228.61 g/mol, XLogP of 24.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-5',6'-bis(3,7-diphenylphenothiazin-10-yl)-1',1',3',3'-tetramethyl-7'-(trifluoromethyl)spiro[fluorene-9,2'-indene]-4'-carbonitrile is sourced from PubChem (CID 122609868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).