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

C79H56N2O — CID 129129835

IUPAC[2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccc(C(=O)c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc42)c2cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc2-3)cc1
InChIInChI=1S/C79H56N2O/c1-49-21-31-55(32-22-49)80(56-33-23-50(2)24-34-56)59-39-43-67-68-44-40-60(81(57-35-25-51(3)26-36-57)58-37-27-52(4)28-38-58)48-76(68)79(75(67)47-59)72-20-12-8-16-64(72)66-42-30-54(46-74(66)79)77(82)53-29-41-65-63-15-7-11-19-71(63)78(73(65)45-53)69-17-9-5-13-61(69)62-14-6-10-18-70(62)78/h5-48H,1-4H3
InChIKeyNEBZFDNFPVBHDZ-UHFFFAOYSA-N
MW1049.33 g/mol
LogP19.78
Rot. Bonds8

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

[2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone (PubChem CID 129129835) has the molecular formula C79H56N2O and a molecular weight of 1049.33 g/mol. Its IUPAC name is [2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone.

Molecular Properties

Compound Name[2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
PubChem CID129129835
Molecular FormulaC79H56N2O
Molecular Weight1049.33 g/mol
Exact Mass1048.44
IUPAC Name[2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccc(C(=O)c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc42)c2cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc2-3)cc1
InChIInChI=1S/C79H56N2O/c1-49-21-31-55(32-22-49)80(56-33-23-50(2)24-34-56)59-39-43-67-68-44-40-60(81(57-35-25-51(3)26-36-57)58-37-27-52(4)28-38-58)48-76(68)79(75(67)47-59)72-20-12-8-16-64(72)66-42-30-54(46-74(66)79)77(82)53-29-41-65-63-15-7-11-19-71(63)78(73(65)45-53)69-17-9-5-13-61(69)62-14-6-10-18-70(62)78/h5-48H,1-4H3
InChIKeyNEBZFDNFPVBHDZ-UHFFFAOYSA-N
XLogP19.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.33
LogP ≤ 519.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone
CID 58084722
[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-(9,9-dimethylfluoren-2-yl)-2-methyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2'-amine
CID 118298490

Frequently Asked Questions

What is the IUPAC name of [2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone?
The IUPAC name of [2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone (CID 129129835) is [2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone.
What is the SMILES notation for [2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone?
The canonical SMILES for [2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone is Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4ccccc4-c4ccc(C(=O)c5ccc6c(c5)C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc42)c2cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc2-3)cc1.
What is the InChIKey of [2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone?
The InChIKey is NEBZFDNFPVBHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H56N2O/c1-49-21-31-55(32-22-49)80(56-33-23-50(2)24-34-56)59-39-43-67-68-44-40-60(81(57-35-25-51(3)26-36-57)58-37-27-52(4)28-38-58)48-76(68)79(75(67)47-59)72-20-12-8-16-64(72)66-42-30-54(46-74(66)79)77(82)53-29-41-65-63-15-7-11-19-71(63)78(73(65)45-53)69-17-9-5-13-61(69)62-14-6-10-18-70(62)78/h5-48H,1-4H3.
What are the key properties of [2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone?
[2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone has a molecular weight of 1049.33 g/mol, XLogP of 19.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2',7'-bis(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone is sourced from PubChem (CID 129129835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).