[2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone

C53H37NO2 — CID 58084722

IUPAC[2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccc(C(=O)c5ccccc5)cc42)c2cc(C(=O)c4ccccc4)ccc2-3)cc1
InChIInChI=1S/C53H37NO2/c1-34-17-23-40(24-18-34)54(41-25-19-35(2)20-26-41)42-27-30-46-45-29-22-39(52(56)37-13-7-4-8-14-37)32-49(45)53(50(46)33-42)47-16-10-9-15-43(47)44-28-21-38(31-48(44)53)51(55)36-11-5-3-6-12-36/h3-33H,1-2H3
InChIKeyUXESYFRYDJODSL-UHFFFAOYSA-N
MW719.88 g/mol
LogP12.58
Rot. Bonds7

About [2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone

[2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone (PubChem CID 58084722) has the molecular formula C53H37NO2 and a molecular weight of 719.88 g/mol. Its IUPAC name is [2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone
PubChem CID58084722
Molecular FormulaC53H37NO2
Molecular Weight719.88 g/mol
Exact Mass719.28
IUPAC Name[2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccc(C(=O)c5ccccc5)cc42)c2cc(C(=O)c4ccccc4)ccc2-3)cc1
InChIInChI=1S/C53H37NO2/c1-34-17-23-40(24-18-34)54(41-25-19-35(2)20-26-41)42-27-30-46-45-29-22-39(52(56)37-13-7-4-8-14-37)32-49(45)53(50(46)33-42)47-16-10-9-15-43(47)44-28-21-38(31-48(44)53)51(55)36-11-5-3-6-12-36/h3-33H,1-2H3
InChIKeyUXESYFRYDJODSL-UHFFFAOYSA-N
XLogP12.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.88
LogP ≤ 512.58
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
[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
[10,15-bis(N-phenylanilino)tetraphenylen-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 89495721
2-N,2-N',2-N',7-N,7-N'-pentakis(4-methylphenyl)-2-N,7-N,7-N'-triphenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 129292300
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
2-N',2-N',7-N',7-N'-tetraphenyl-2-[1-(9,9'-spirobi[fluorene]-2-yl)ethenyl]-9,9'-spirobi[fluorene]-2',7'-diamine
CID 58240106
N-(4-methylphenyl)-9,9-diphenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]fluoren-2-amine
CID 121381203
2-methyl-N,N,7'-triphenyl-9,9'-spirobi[fluorene]-2'-amine
CID 21042261
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
4-[bis(9,9-diphenylfluoren-2-yl)amino]benzoic acid
CID 139978935
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118641092
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-amine
CID 121391582

Frequently Asked Questions

What is the IUPAC name of [2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone?
The IUPAC name of [2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone (CID 58084722) is [2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone.
What is the SMILES notation for [2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone?
The canonical SMILES for [2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone is Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccc(C(=O)c5ccccc5)cc42)c2cc(C(=O)c4ccccc4)ccc2-3)cc1.
What is the InChIKey of [2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone?
The InChIKey is UXESYFRYDJODSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37NO2/c1-34-17-23-40(24-18-34)54(41-25-19-35(2)20-26-41)42-27-30-46-45-29-22-39(52(56)37-13-7-4-8-14-37)32-49(45)53(50(46)33-42)47-16-10-9-15-43(47)44-28-21-38(31-48(44)53)51(55)36-11-5-3-6-12-36/h3-33H,1-2H3.
What are the key properties of [2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone?
[2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone has a molecular weight of 719.88 g/mol, XLogP of 12.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone is sourced from PubChem (CID 58084722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).