anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione

C47H33ClO6 — CID 174787165

IUPACanthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione
SMILESCCCCCc1ccc2c(c1)C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2c(Cl)cccc21.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C19H18O2.C14H7ClO2.C14H8O2/c1-2-3-4-7-13-10-11-16-17(12-13)19(21)15-9-6-5-8-14(15)18(16)20;15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h5-6,8-12H,2-4,7H2,1H3;1-7H;1-8H
InChIKeyYKPDPWVCEBVKSO-UHFFFAOYSA-N
MW729.23 g/mol
LogP9.77
Rot. Bonds4

About anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione

anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione (PubChem CID 174787165) has the molecular formula C47H33ClO6 and a molecular weight of 729.23 g/mol. Its IUPAC name is anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione.

Molecular Properties

Compound Nameanthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione
PubChem CID174787165
Molecular FormulaC47H33ClO6
Molecular Weight729.23 g/mol
Exact Mass728.20
IUPAC Nameanthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione
SMILESCCCCCc1ccc2c(c1)C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2c(Cl)cccc21.O=C1c2ccccc2C(=O)c2ccccc21
InChIInChI=1S/C19H18O2.C14H7ClO2.C14H8O2/c1-2-3-4-7-13-10-11-16-17(12-13)19(21)15-9-6-5-8-14(15)18(16)20;15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h5-6,8-12H,2-4,7H2,1H3;1-7H;1-8H
InChIKeyYKPDPWVCEBVKSO-UHFFFAOYSA-N
XLogP9.77
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.23
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-octylanthracene-9,10-dione
CID 141254876
1-chloro-5-(4-hexylphenyl)sulfanylanthracene-9,10-dione
CID 59690900
2-pentylanthracene-9,10-dione;triphenylphosphane
CID 159934357
2-propylanthracene-9,10-dione
CID 22643716
1-decylanthracene-9,10-dione
CID 139845419
1-dodecylanthracene-9,10-dione
CID 67664417
2-chloro-4-pentyl-1-phenylbenzene
CID 139836929
6-hexyl-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 57083921
6-bromo-1-chloroanthracene-9,10-dione
CID 157462041
5-chloro-2,3-dipentoxynaphthalene-1,4-dione
CID 23038590
2-(2-chloro-4-hexylphenyl)-5-(2-chlorophenyl)benzene-1,4-diol
CID 16741909
anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-chloroanthracene-9,10-dione;ethane;2-methylanthracene-9,10-dione
CID 174912168

Frequently Asked Questions

What is the IUPAC name of anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione?
The IUPAC name of anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione (CID 174787165) is anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione.
What is the SMILES notation for anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione?
The canonical SMILES for anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione is CCCCCc1ccc2c(c1)C(=O)c1ccccc1C2=O.O=C1c2ccccc2C(=O)c2c(Cl)cccc21.O=C1c2ccccc2C(=O)c2ccccc21.
What is the InChIKey of anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione?
The InChIKey is YKPDPWVCEBVKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2.C14H7ClO2.C14H8O2/c1-2-3-4-7-13-10-11-16-17(12-13)19(21)15-9-6-5-8-14(15)18(16)20;15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h5-6,8-12H,2-4,7H2,1H3;1-7H;1-8H.
What are the key properties of anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione?
anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione has a molecular weight of 729.23 g/mol, XLogP of 9.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-9,10-dione;1-chloroanthracene-9,10-dione;2-pentylanthracene-9,10-dione is sourced from PubChem (CID 174787165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).