1,3-ditert-butyl-5-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)butan-2-yl]-9,9-diphenylfluorene

C64H62 — CID 178110343

IUPAC1,3-ditert-butyl-5-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)butan-2-yl]-9,9-diphenylfluorene
SMILESCC(c1ccc(-c2ccccc2)cc1)C(Cc1ccc2c(c1)C(C)(C)c1ccccc1-2)c1cccc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C64H62/c1-42(44-33-35-46(36-34-44)45-22-13-10-14-23-45)53(38-43-32-37-51-50-28-19-20-30-55(50)63(8,9)57(51)39-43)52-29-21-31-56-59(52)54-40-49(61(2,3)4)41-58(62(5,6)7)60(54)64(56,47-24-15-11-16-25-47)48-26-17-12-18-27-48/h10-37,39-42,53H,38H2,1-9H3
InChIKeyOCFDIVLAPOKNIS-UHFFFAOYSA-N
MW831.20 g/mol
LogP16.75
Rot. Bonds8

About 1,3-ditert-butyl-5-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)butan-2-yl]-9,9-diphenylfluorene

1,3-ditert-butyl-5-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)butan-2-yl]-9,9-diphenylfluorene (PubChem CID 178110343) has the molecular formula C64H62 and a molecular weight of 831.20 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)butan-2-yl]-9,9-diphenylfluorene.

Molecular Properties

Compound Name1,3-ditert-butyl-5-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)butan-2-yl]-9,9-diphenylfluorene
PubChem CID178110343
Molecular FormulaC64H62
Molecular Weight831.20 g/mol
Exact Mass830.49
IUPAC Name1,3-ditert-butyl-5-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)butan-2-yl]-9,9-diphenylfluorene
SMILESCC(c1ccc(-c2ccccc2)cc1)C(Cc1ccc2c(c1)C(C)(C)c1ccccc1-2)c1cccc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C64H62/c1-42(44-33-35-46(36-34-44)45-22-13-10-14-23-45)53(38-43-32-37-51-50-28-19-20-30-55(50)63(8,9)57(51)39-43)52-29-21-31-56-59(52)54-40-49(61(2,3)4)41-58(62(5,6)7)60(54)64(56,47-24-15-11-16-25-47)48-26-17-12-18-27-48/h10-37,39-42,53H,38H2,1-9H3
InChIKeyOCFDIVLAPOKNIS-UHFFFAOYSA-N
XLogP16.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.20
LogP ≤ 516.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

6,8-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-(2-phenylphenyl)-9-(3-phenylphenyl)fluoren-2-amine
CID 163768086
4-[2-(9,9-dimethylfluoren-2-yl)-1-(4-phenylphenyl)ethyl]spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]
CID 145291766
2-[[2-(9,9-diphenylfluoren-4-yl)phenyl]-(4-phenylphenyl)methyl]-9,9-dimethylfluorene
CID 155609383
4'-[(9,9-dimethylfluoren-2-yl)-(4-phenylphenyl)methyl]-9,9'-spirobi[fluorene]
CID 140941835
3-[3-(9,9-dimethylfluoren-2-yl)-4-(2-phenylphenyl)butan-2-yl]-6-[3-(9,9-dimethylfluoren-2-yl)-2-(2-phenylphenyl)butyl]-9,9'-spirobi[fluorene]
CID 123592677
6,8-ditert-butyl-N,N-bis(9,9-dimethylfluoren-2-yl)-9,9-diphenylfluoren-1-amine
CID 177067734
6,8-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-9-methyl-9-phenyl-N-(4-phenylphenyl)fluoren-3-amine
CID 166464490
N,N-bis(9,9-dimethylfluoren-2-yl)-2',7'-dimethyl-9,9'-spirobi[fluorene]-4-amine;1',3'-ditert-butyl-N,N-bis(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-4-amine;9,9-diphenyl-N-(2-phenylphenyl)-N-[4-(4-triphenylsilylphenyl)phenyl]fluoren-2-amine
CID 159189372
6',8'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 168750154
2-[2-(9,9-dimethylfluoren-2-yl)-2-(4-phenylphenyl)ethyl]-9,9-bis(3-fluorophenyl)-6-(4-phenylphenyl)fluorene
CID 146644661
2-[(9,9-dimethylfluoren-2-yl)methyl]-9,9-dimethyl-7-phenylfluorene
CID 157190437
5-[2-(9,9-dimethylfluoren-2-yl)-1-(4-phenylphenyl)ethyl]-8-[4-(9,9-diphenylfluoren-1-yl)-2-phenylphenyl]tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene
CID 156726305

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)butan-2-yl]-9,9-diphenylfluorene?
The IUPAC name of 1,3-ditert-butyl-5-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)butan-2-yl]-9,9-diphenylfluorene (CID 178110343) is 1,3-ditert-butyl-5-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)butan-2-yl]-9,9-diphenylfluorene.
What is the SMILES notation for 1,3-ditert-butyl-5-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)butan-2-yl]-9,9-diphenylfluorene?
The canonical SMILES for 1,3-ditert-butyl-5-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)butan-2-yl]-9,9-diphenylfluorene is CC(c1ccc(-c2ccccc2)cc1)C(Cc1ccc2c(c1)C(C)(C)c1ccccc1-2)c1cccc2c1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1C2(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,3-ditert-butyl-5-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)butan-2-yl]-9,9-diphenylfluorene?
The InChIKey is OCFDIVLAPOKNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H62/c1-42(44-33-35-46(36-34-44)45-22-13-10-14-23-45)53(38-43-32-37-51-50-28-19-20-30-55(50)63(8,9)57(51)39-43)52-29-21-31-56-59(52)54-40-49(61(2,3)4)41-58(62(5,6)7)60(54)64(56,47-24-15-11-16-25-47)48-26-17-12-18-27-48/h10-37,39-42,53H,38H2,1-9H3.
What are the key properties of 1,3-ditert-butyl-5-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)butan-2-yl]-9,9-diphenylfluorene?
1,3-ditert-butyl-5-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)butan-2-yl]-9,9-diphenylfluorene has a molecular weight of 831.20 g/mol, XLogP of 16.75, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-[1-(9,9-dimethylfluoren-2-yl)-3-(4-phenylphenyl)butan-2-yl]-9,9-diphenylfluorene is sourced from PubChem (CID 178110343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).