1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one

C40H37NO2 — CID 58738315

IUPAC1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one
SMILESCCC1(CC)c2cc(C(=O)c3ccc(C(=O)C(C)C)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C40H37NO2/c1-5-40(6-2)36-25-30(39(43)29-19-17-28(18-20-29)38(42)27(3)4)21-23-34(36)35-24-22-33(26-37(35)40)41(31-13-9-7-10-14-31)32-15-11-8-12-16-32/h7-27H,5-6H2,1-4H3
InChIKeySIUZFWKLYIYOHY-UHFFFAOYSA-N
MW563.74 g/mol
LogP10.31
Rot. Bonds9

About 1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one

1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one (PubChem CID 58738315) has the molecular formula C40H37NO2 and a molecular weight of 563.74 g/mol. Its IUPAC name is 1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one
PubChem CID58738315
Molecular FormulaC40H37NO2
Molecular Weight563.74 g/mol
Exact Mass563.28
IUPAC Name1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one
SMILESCCC1(CC)c2cc(C(=O)c3ccc(C(=O)C(C)C)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C40H37NO2/c1-5-40(6-2)36-25-30(39(43)29-19-17-28(18-20-29)38(42)27(3)4)21-23-34(36)35-24-22-33(26-37(35)40)41(31-13-9-7-10-14-31)32-15-11-8-12-16-32/h7-27H,5-6H2,1-4H3
InChIKeySIUZFWKLYIYOHY-UHFFFAOYSA-N
XLogP10.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-N,2-N,7-N-tris(9,9-diethylfluoren-2-yl)-9,9-diethyl-7-N-phenylfluorene-2,7-diamine
CID 23561815
[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]boronic acid
CID 67039823
7-bromo-9,9-diethyl-N,N-diphenylfluoren-2-amine
CID 18694816
2-N',2-N',7-N',7-N'-tetrakis(9,9-diethylfluoren-2-yl)-2-N,2-N,7-N,7-N-tetraphenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 121276321
[2-benzoyl-7'-(4-methyl-N-(4-methylphenyl)anilino)-9,9'-spirobi[fluorene]-2'-yl]-phenylmethanone
CID 58084722
7-[(E)-2-[7-[(E)-2-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-9,9-diethylfluoren-2-yl]ethenyl]-9,9-diethyl-N,N-diphenylfluoren-2-amine
CID 101497253
[10,15-bis(N-phenylanilino)tetraphenylen-2-yl]-(9,9'-spirobi[fluorene]-2-yl)methanone
CID 89495721
[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-bromo-1-[9,9-dibutyl-7-(N-phenylanilino)fluoren-2-yl]ethanone
CID 101453749
disodium;3-[9-(2-carboxyethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]propanoic acid;2-[9-(carboxymethyl)-2-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]-7-(N-phenylanilino)fluoren-9-yl]acetic acid;2-[9-(carboxymethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]acetic acid;7-[2-[(E)-2-cyano-1-[4-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]phenyl]-2-isocyanoethenyl]-7-(N-phenylanilino)-9-[2-(4-sulfonatobutoxy)ethyl]fluoren-9-yl]heptane-1-sulfonate;(E)-3-[4-[(E)-2-cyano-1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-isocyanoethenyl]phenyl]-2-isocyano-4-methylpent-2-enenitrile;1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one
CID 158719889
N-(9,9-diethylfluoren-2-yl)-11,11-diethyl-N-phenylbenzo[b]fluoren-3-amine
CID 177080014
[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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one (CID 58738315) is 1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one is CCC1(CC)c2cc(C(=O)c3ccc(C(=O)C(C)C)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of 1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one?
The InChIKey is SIUZFWKLYIYOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37NO2/c1-5-40(6-2)36-25-30(39(43)29-19-17-28(18-20-29)38(42)27(3)4)21-23-34(36)35-24-22-33(26-37(35)40)41(31-13-9-7-10-14-31)32-15-11-8-12-16-32/h7-27H,5-6H2,1-4H3.
What are the key properties of 1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one?
1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one has a molecular weight of 563.74 g/mol, XLogP of 10.31, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 58738315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).