1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

C36H38Cl4N4O6 — CID 118195947

IUPAC1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
SMILESClc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIInChI=1S/C22H28N4O6.C14H10Cl4/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-4,23-30H,5-12H2;1-8,13-14H
InChIKeyTVDZQKDSOLBTOS-UHFFFAOYSA-N
MW764.53 g/mol
LogP5.79
Rot. Bonds15

About 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (PubChem CID 118195947) has the molecular formula C36H38Cl4N4O6 and a molecular weight of 764.53 g/mol. Its IUPAC name is 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
PubChem CID118195947
Molecular FormulaC36H38Cl4N4O6
Molecular Weight764.53 g/mol
Exact Mass762.15
IUPAC Name1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
SMILESClc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIInChI=1S/C22H28N4O6.C14H10Cl4/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-4,23-30H,5-12H2;1-8,13-14H
InChIKeyTVDZQKDSOLBTOS-UHFFFAOYSA-N
XLogP5.79
TPSA163.18 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.53
LogP ≤ 55.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-propan-2-ylanthracene-9,10-dione
CID 139659342
1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
CID 44541201
1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione
CID 143270488
1,6-dibromohexane-2,3,4,5-tetrol;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
CID 174856644
1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(1-methylsulfanylethyl)anthracene-9,10-dione
CID 139659363
1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;ethane
CID 171638845
1-[2-(2-hydroxyethylamino)ethylamino]-4-methylanthracene-9,10-dione;hydrochloride
CID 54609805
1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione
CID 54278326
1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 69294475
1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(2-propoxyethyl)anthracene-9,10-dione
CID 139659299
1-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]anthracene-9,10-dione
CID 135183207
2,3-difluoro-5,8-dihydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
CID 59229103

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The IUPAC name of 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (CID 118195947) is 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione.
What is the SMILES notation for 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The canonical SMILES for 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione is Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21.
What is the InChIKey of 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The InChIKey is TVDZQKDSOLBTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6.C14H10Cl4/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-4,23-30H,5-12H2;1-8,13-14H.
What are the key properties of 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione has a molecular weight of 764.53 g/mol, XLogP of 5.79, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione is sourced from PubChem (CID 118195947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).