1-[2,7-bis(5-chloropentanoyl)-9H-fluoren-1-yl]-4-chloropentan-1-one;9H-fluorene

C41H41Cl3O3 — CID 163529008

IUPAC1-[2,7-bis(5-chloropentanoyl)-9H-fluoren-1-yl]-4-chloropentan-1-one;9H-fluorene
SMILESCC(Cl)CCC(=O)c1c(C(=O)CCCCCl)ccc2c1Cc1cc(C(=O)CCCCCl)ccc1-2.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C28H31Cl3O3.C13H10/c1-18(31)8-13-27(34)28-23(26(33)7-3-5-15-30)12-11-22-21-10-9-19(16-20(21)17-24(22)28)25(32)6-2-4-14-29;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h9-12,16,18H,2-8,13-15,17H2,1H3;1-8H,9H2
InChIKeyDRHNOGQPHKRRBH-UHFFFAOYSA-N
MW688.14 g/mol
LogP11.29
Rot. Bonds14

About 1-[2,7-bis(5-chloropentanoyl)-9H-fluoren-1-yl]-4-chloropentan-1-one;9H-fluorene

1-[2,7-bis(5-chloropentanoyl)-9H-fluoren-1-yl]-4-chloropentan-1-one;9H-fluorene (PubChem CID 163529008) has the molecular formula C41H41Cl3O3 and a molecular weight of 688.14 g/mol. Its IUPAC name is 1-[2,7-bis(5-chloropentanoyl)-9H-fluoren-1-yl]-4-chloropentan-1-one;9H-fluorene.

Molecular Properties

Compound Name1-[2,7-bis(5-chloropentanoyl)-9H-fluoren-1-yl]-4-chloropentan-1-one;9H-fluorene
PubChem CID163529008
Molecular FormulaC41H41Cl3O3
Molecular Weight688.14 g/mol
Exact Mass686.21
IUPAC Name1-[2,7-bis(5-chloropentanoyl)-9H-fluoren-1-yl]-4-chloropentan-1-one;9H-fluorene
SMILESCC(Cl)CCC(=O)c1c(C(=O)CCCCCl)ccc2c1Cc1cc(C(=O)CCCCCl)ccc1-2.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C28H31Cl3O3.C13H10/c1-18(31)8-13-27(34)28-23(26(33)7-3-5-15-30)12-11-22-21-10-9-19(16-20(21)17-24(22)28)25(32)6-2-4-14-29;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h9-12,16,18H,2-8,13-15,17H2,1H3;1-8H,9H2
InChIKeyDRHNOGQPHKRRBH-UHFFFAOYSA-N
XLogP11.29
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.14
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[7,8-bis(4-chlorobutanoyl)-9H-xanthen-2-yl]-4-chlorobutan-1-one;9H-xanthene
CID 163467489
1-(9H-fluoren-2-yl)-3-phenylpropane-1,3-dione
CID 132527641
5-(dimethylamino)-1-[7-[5-(dimethylamino)pentanoyl]-9H-fluoren-2-yl]pentan-1-one
CID 515308
2-chloro-1-(9H-fluoren-3-yl)propan-1-one
CID 43184652
4-chloro-1-phenylpentan-1-one
CID 14472970
1-(9H-fluoren-1-yl)hexadecan-1-one
CID 139905434
9H-fluorene-1-carboxylic acid;9H-fluorene-2,7-dicarboxylic acid
CID 158991215
1-(9H-fluoren-2-yl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126960798
9H-fluorene-2-carboxamide;hydrochloride
CID 21224790
[3-(9H-fluorene-2-carbonyl)phenyl]-(9H-fluoren-2-yl)methanone
CID 10552019
1-(1-amino-9H-fluoren-2-yl)ethanone
CID 67094214
N-[(4R)-4-hydroxyhexyl]-9H-fluorene-2-carboxamide
CID 97025616

Frequently Asked Questions

What is the IUPAC name of 1-[2,7-bis(5-chloropentanoyl)-9H-fluoren-1-yl]-4-chloropentan-1-one;9H-fluorene?
The IUPAC name of 1-[2,7-bis(5-chloropentanoyl)-9H-fluoren-1-yl]-4-chloropentan-1-one;9H-fluorene (CID 163529008) is 1-[2,7-bis(5-chloropentanoyl)-9H-fluoren-1-yl]-4-chloropentan-1-one;9H-fluorene.
What is the SMILES notation for 1-[2,7-bis(5-chloropentanoyl)-9H-fluoren-1-yl]-4-chloropentan-1-one;9H-fluorene?
The canonical SMILES for 1-[2,7-bis(5-chloropentanoyl)-9H-fluoren-1-yl]-4-chloropentan-1-one;9H-fluorene is CC(Cl)CCC(=O)c1c(C(=O)CCCCCl)ccc2c1Cc1cc(C(=O)CCCCCl)ccc1-2.c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of 1-[2,7-bis(5-chloropentanoyl)-9H-fluoren-1-yl]-4-chloropentan-1-one;9H-fluorene?
The InChIKey is DRHNOGQPHKRRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl3O3.C13H10/c1-18(31)8-13-27(34)28-23(26(33)7-3-5-15-30)12-11-22-21-10-9-19(16-20(21)17-24(22)28)25(32)6-2-4-14-29;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h9-12,16,18H,2-8,13-15,17H2,1H3;1-8H,9H2.
What are the key properties of 1-[2,7-bis(5-chloropentanoyl)-9H-fluoren-1-yl]-4-chloropentan-1-one;9H-fluorene?
1-[2,7-bis(5-chloropentanoyl)-9H-fluoren-1-yl]-4-chloropentan-1-one;9H-fluorene has a molecular weight of 688.14 g/mol, XLogP of 11.29, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,7-bis(5-chloropentanoyl)-9H-fluoren-1-yl]-4-chloropentan-1-one;9H-fluorene is sourced from PubChem (CID 163529008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).