5-chloro-2-(9,9-dimethylfluoren-1-yl)benzaldehyde;5-chloro-2-(9,9-dimethylfluoren-1-yl)benzoic acid

C44H34Cl2O3 — CID 159288888

IUPAC5-chloro-2-(9,9-dimethylfluoren-1-yl)benzaldehyde;5-chloro-2-(9,9-dimethylfluoren-1-yl)benzoic acid
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc(Cl)cc3C(=O)O)c21.CC1(C)c2ccccc2-c2cccc(-c3ccc(Cl)cc3C=O)c21
InChIInChI=1S/C22H17ClO2.C22H17ClO/c1-22(2)19-9-4-3-6-15(19)17-8-5-7-16(20(17)22)14-11-10-13(23)12-18(14)21(24)25;1-22(2)20-9-4-3-6-17(20)19-8-5-7-18(21(19)22)16-11-10-15(23)12-14(16)13-24/h3-12H,1-2H3,(H,24,25);3-13H,1-2H3
InChIKeyKZVZPXZABAWTQP-UHFFFAOYSA-N
MW681.66 g/mol
LogP12.14
Rot. Bonds4

About 5-chloro-2-(9,9-dimethylfluoren-1-yl)benzaldehyde;5-chloro-2-(9,9-dimethylfluoren-1-yl)benzoic acid

5-chloro-2-(9,9-dimethylfluoren-1-yl)benzaldehyde;5-chloro-2-(9,9-dimethylfluoren-1-yl)benzoic acid (PubChem CID 159288888) has the molecular formula C44H34Cl2O3 and a molecular weight of 681.66 g/mol. Its IUPAC name is 5-chloro-2-(9,9-dimethylfluoren-1-yl)benzaldehyde;5-chloro-2-(9,9-dimethylfluoren-1-yl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(9,9-dimethylfluoren-1-yl)benzaldehyde;5-chloro-2-(9,9-dimethylfluoren-1-yl)benzoic acid
PubChem CID159288888
Molecular FormulaC44H34Cl2O3
Molecular Weight681.66 g/mol
Exact Mass680.19
IUPAC Name5-chloro-2-(9,9-dimethylfluoren-1-yl)benzaldehyde;5-chloro-2-(9,9-dimethylfluoren-1-yl)benzoic acid
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc(Cl)cc3C(=O)O)c21.CC1(C)c2ccccc2-c2cccc(-c3ccc(Cl)cc3C=O)c21
InChIInChI=1S/C22H17ClO2.C22H17ClO/c1-22(2)19-9-4-3-6-15(19)17-8-5-7-16(20(17)22)14-11-10-13(23)12-18(14)21(24)25;1-22(2)20-9-4-3-6-17(20)19-8-5-7-18(21(19)22)16-11-10-15(23)12-14(16)13-24/h3-12H,1-2H3,(H,24,25);3-13H,1-2H3
InChIKeyKZVZPXZABAWTQP-UHFFFAOYSA-N
XLogP12.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.66
LogP ≤ 512.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(9,9-dimethylfluoren-1-yl)benzaldehyde;5-chloro-2-(9,9-dimethylfluoren-1-yl)benzoic acid?
The IUPAC name of 5-chloro-2-(9,9-dimethylfluoren-1-yl)benzaldehyde;5-chloro-2-(9,9-dimethylfluoren-1-yl)benzoic acid (CID 159288888) is 5-chloro-2-(9,9-dimethylfluoren-1-yl)benzaldehyde;5-chloro-2-(9,9-dimethylfluoren-1-yl)benzoic acid.
What is the SMILES notation for 5-chloro-2-(9,9-dimethylfluoren-1-yl)benzaldehyde;5-chloro-2-(9,9-dimethylfluoren-1-yl)benzoic acid?
The canonical SMILES for 5-chloro-2-(9,9-dimethylfluoren-1-yl)benzaldehyde;5-chloro-2-(9,9-dimethylfluoren-1-yl)benzoic acid is CC1(C)c2ccccc2-c2cccc(-c3ccc(Cl)cc3C(=O)O)c21.CC1(C)c2ccccc2-c2cccc(-c3ccc(Cl)cc3C=O)c21.
What is the InChIKey of 5-chloro-2-(9,9-dimethylfluoren-1-yl)benzaldehyde;5-chloro-2-(9,9-dimethylfluoren-1-yl)benzoic acid?
The InChIKey is KZVZPXZABAWTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO2.C22H17ClO/c1-22(2)19-9-4-3-6-15(19)17-8-5-7-16(20(17)22)14-11-10-13(23)12-18(14)21(24)25;1-22(2)20-9-4-3-6-17(20)19-8-5-7-18(21(19)22)16-11-10-15(23)12-14(16)13-24/h3-12H,1-2H3,(H,24,25);3-13H,1-2H3.
What are the key properties of 5-chloro-2-(9,9-dimethylfluoren-1-yl)benzaldehyde;5-chloro-2-(9,9-dimethylfluoren-1-yl)benzoic acid?
5-chloro-2-(9,9-dimethylfluoren-1-yl)benzaldehyde;5-chloro-2-(9,9-dimethylfluoren-1-yl)benzoic acid has a molecular weight of 681.66 g/mol, XLogP of 12.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(9,9-dimethylfluoren-1-yl)benzaldehyde;5-chloro-2-(9,9-dimethylfluoren-1-yl)benzoic acid is sourced from PubChem (CID 159288888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).