[7'-(9,9-dimethylfluorene-2-carbonyl)-2-methyl-7-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]-(9,9-dimethylfluoren-2-yl)methanone;toluene

C84H67NO2 — CID 143585216

IUPAC[7'-(9,9-dimethylfluorene-2-carbonyl)-2-methyl-7-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]-(9,9-dimethylfluoren-2-yl)methanone;toluene
SMILESCc1ccc2c(c1)C1(c3cc(C(=O)c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc3-c3ccc(C(=O)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc31)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C70H51NO2.2C7H8/c1-42-24-30-54-57-35-29-49(71(47-16-8-6-9-17-47)48-18-10-7-11-19-48)41-65(57)70(62(54)36-42)63-39-45(66(72)43-25-31-52-50-20-12-14-22-58(50)68(2,3)60(52)37-43)27-33-55(63)56-34-28-46(40-64(56)70)67(73)44-26-32-53-51-21-13-15-23-59(51)69(4,5)61(53)38-44;2*1-7-5-3-2-4-6-7/h6-41H,1-5H3;2*2-6H,1H3
InChIKeyZPFXSHMPZKXMMV-UHFFFAOYSA-N
MW1122.47 g/mol
LogP20.87
Rot. Bonds7

About [7'-(9,9-dimethylfluorene-2-carbonyl)-2-methyl-7-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]-(9,9-dimethylfluoren-2-yl)methanone;toluene

[7'-(9,9-dimethylfluorene-2-carbonyl)-2-methyl-7-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]-(9,9-dimethylfluoren-2-yl)methanone;toluene (PubChem CID 143585216) has the molecular formula C84H67NO2 and a molecular weight of 1122.47 g/mol. Its IUPAC name is [7'-(9,9-dimethylfluorene-2-carbonyl)-2-methyl-7-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]-(9,9-dimethylfluoren-2-yl)methanone;toluene.

Molecular Properties

Compound Name[7'-(9,9-dimethylfluorene-2-carbonyl)-2-methyl-7-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]-(9,9-dimethylfluoren-2-yl)methanone;toluene
PubChem CID143585216
Molecular FormulaC84H67NO2
Molecular Weight1122.47 g/mol
Exact Mass1121.52
IUPAC Name[7'-(9,9-dimethylfluorene-2-carbonyl)-2-methyl-7-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]-(9,9-dimethylfluoren-2-yl)methanone;toluene
SMILESCc1ccc2c(c1)C1(c3cc(C(=O)c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc3-c3ccc(C(=O)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc31)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C70H51NO2.2C7H8/c1-42-24-30-54-57-35-29-49(71(47-16-8-6-9-17-47)48-18-10-7-11-19-48)41-65(57)70(62(54)36-42)63-39-45(66(72)43-25-31-52-50-20-12-14-22-58(50)68(2,3)60(52)37-43)27-33-55(63)56-34-28-46(40-64(56)70)67(73)44-26-32-53-51-21-13-15-23-59(51)69(4,5)61(53)38-44;2*1-7-5-3-2-4-6-7/h6-41H,1-5H3;2*2-6H,1H3
InChIKeyZPFXSHMPZKXMMV-UHFFFAOYSA-N
XLogP20.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001122.47
LogP ≤ 520.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 129129835
[2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone
CID 58084722
N-(9,9-dimethylfluoren-2-yl)-2-methyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 118298490
4-[4-(N-(7,9,9-trimethylfluoren-2-yl)anilino)phenyl]benzoic acid
CID 139978978
9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 11111910
N-(9,9-dimethylfluoren-2-yl)-7,9,9-trimethyl-N-(7,9,9-trimethylfluoren-2-yl)fluoren-2-amine
CID 151367226
N-[4-[4-(N-(2',7'-dimethyl-9,9'-spirobi[fluorene]-2-yl)anilino)phenyl]phenyl]-2',7'-dimethyl-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 158001186
[10,15-bis(N-phenylanilino)tetraphenylen-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 89495721
2-methyl-N-[4-[4-(3-methyl-N-(2-methyl-9,9'-spirobi[fluorene]-2'-yl)anilino)phenyl]phenyl]-N-phenyl-9,9'-spirobi[fluorene]-2'-amine
CID 89334238
9,9-dimethyl-N-(4-methylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 118146352
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(3-methylphenyl)-7-(4-phenylphenyl)fluoren-2-amine;N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(4-methylphenyl)-7-(4-phenylphenyl)fluoren-2-amine;N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-phenyl-7-(4-phenylphenyl)fluoren-2-amine
CID 162180969
N-(9,9-dimethylfluoren-2-yl)-2',7'-dimethyl-5-phenyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 154588670

Frequently Asked Questions

What is the IUPAC name of [7'-(9,9-dimethylfluorene-2-carbonyl)-2-methyl-7-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]-(9,9-dimethylfluoren-2-yl)methanone;toluene?
The IUPAC name of [7'-(9,9-dimethylfluorene-2-carbonyl)-2-methyl-7-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]-(9,9-dimethylfluoren-2-yl)methanone;toluene (CID 143585216) is [7'-(9,9-dimethylfluorene-2-carbonyl)-2-methyl-7-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]-(9,9-dimethylfluoren-2-yl)methanone;toluene.
What is the SMILES notation for [7'-(9,9-dimethylfluorene-2-carbonyl)-2-methyl-7-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]-(9,9-dimethylfluoren-2-yl)methanone;toluene?
The canonical SMILES for [7'-(9,9-dimethylfluorene-2-carbonyl)-2-methyl-7-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]-(9,9-dimethylfluoren-2-yl)methanone;toluene is Cc1ccc2c(c1)C1(c3cc(C(=O)c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc3-c3ccc(C(=O)c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc31)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of [7'-(9,9-dimethylfluorene-2-carbonyl)-2-methyl-7-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]-(9,9-dimethylfluoren-2-yl)methanone;toluene?
The InChIKey is ZPFXSHMPZKXMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H51NO2.2C7H8/c1-42-24-30-54-57-35-29-49(71(47-16-8-6-9-17-47)48-18-10-7-11-19-48)41-65(57)70(62(54)36-42)63-39-45(66(72)43-25-31-52-50-20-12-14-22-58(50)68(2,3)60(52)37-43)27-33-55(63)56-34-28-46(40-64(56)70)67(73)44-26-32-53-51-21-13-15-23-59(51)69(4,5)61(53)38-44;2*1-7-5-3-2-4-6-7/h6-41H,1-5H3;2*2-6H,1H3.
What are the key properties of [7'-(9,9-dimethylfluorene-2-carbonyl)-2-methyl-7-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]-(9,9-dimethylfluoren-2-yl)methanone;toluene?
[7'-(9,9-dimethylfluorene-2-carbonyl)-2-methyl-7-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]-(9,9-dimethylfluoren-2-yl)methanone;toluene has a molecular weight of 1122.47 g/mol, XLogP of 20.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7'-(9,9-dimethylfluorene-2-carbonyl)-2-methyl-7-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]-(9,9-dimethylfluoren-2-yl)methanone;toluene is sourced from PubChem (CID 143585216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).