2-(4-aminophenyl)ethanol;2,7-bis[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione;2,7-dibromoanthracene-9,10-dione

C52H43Br2N3O7 — CID 163983045

IUPAC2-(4-aminophenyl)ethanol;2,7-bis[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione;2,7-dibromoanthracene-9,10-dione
SMILESNc1ccc(CCO)cc1.O=C1c2ccc(Br)cc2C(=O)c2cc(Br)ccc21.O=C1c2ccc(Nc3ccc(CCO)cc3)cc2C(=O)c2cc(Nc3ccc(CCO)cc3)ccc21
InChIInChI=1S/C30H26N2O4.C14H6Br2O2.C8H11NO/c33-15-13-19-1-5-21(6-2-19)31-23-9-11-25-27(17-23)30(36)28-18-24(10-12-26(28)29(25)35)32-22-7-3-20(4-8-22)14-16-34;15-7-1-3-9-11(5-7)14(18)12-6-8(16)2-4-10(12)13(9)17;9-8-3-1-7(2-4-8)5-6-10/h1-12,17-18,31-34H,13-16H2;1-6H;1-4,10H,5-6,9H2
InChIKeyTTWWCFSKYKBBFI-UHFFFAOYSA-N
MW981.74 g/mol
LogP9.81
Rot. Bonds10

About 2-(4-aminophenyl)ethanol;2,7-bis[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione;2,7-dibromoanthracene-9,10-dione

2-(4-aminophenyl)ethanol;2,7-bis[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione;2,7-dibromoanthracene-9,10-dione (PubChem CID 163983045) has the molecular formula C52H43Br2N3O7 and a molecular weight of 981.74 g/mol. Its IUPAC name is 2-(4-aminophenyl)ethanol;2,7-bis[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione;2,7-dibromoanthracene-9,10-dione.

Molecular Properties

Compound Name2-(4-aminophenyl)ethanol;2,7-bis[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione;2,7-dibromoanthracene-9,10-dione
PubChem CID163983045
Molecular FormulaC52H43Br2N3O7
Molecular Weight981.74 g/mol
Exact Mass979.15
IUPAC Name2-(4-aminophenyl)ethanol;2,7-bis[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione;2,7-dibromoanthracene-9,10-dione
SMILESNc1ccc(CCO)cc1.O=C1c2ccc(Br)cc2C(=O)c2cc(Br)ccc21.O=C1c2ccc(Nc3ccc(CCO)cc3)cc2C(=O)c2cc(Nc3ccc(CCO)cc3)ccc21
InChIInChI=1S/C30H26N2O4.C14H6Br2O2.C8H11NO/c33-15-13-19-1-5-21(6-2-19)31-23-9-11-25-27(17-23)30(36)28-18-24(10-12-26(28)29(25)35)32-22-7-3-20(4-8-22)14-16-34;15-7-1-3-9-11(5-7)14(18)12-6-8(16)2-4-10(12)13(9)17;9-8-3-1-7(2-4-8)5-6-10/h1-12,17-18,31-34H,13-16H2;1-6H;1-4,10H,5-6,9H2
InChIKeyTTWWCFSKYKBBFI-UHFFFAOYSA-N
XLogP9.81
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.74
LogP ≤ 59.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)ethanol;1-bromo-4-methoxyanthracene-9,10-dione;1-[4-(2-hydroxyethyl)anilino]-4-methoxyanthracene-9,10-dione
CID 163912926
1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione
CID 142876904
2-[4-[(4-bromophenyl)methylamino]phenyl]ethanol
CID 61238413
1,4-dibromobenzene;4-hexylaniline;4-hexyl-N-[4-[(4-hexylphenyl)methyl]phenyl]aniline
CID 159548362
(2R)-2-(4-bromophenyl)-2-[4-(2-hydroxyethyl)anilino]acetamide
CID 95621961
2-(4-aminophenyl)ethyl N-[4-(2-hydroxyethyl)phenyl]carbamate
CID 177396001
3-amino-4-bromo-N-[4-(2-hydroxyethyl)phenyl]benzenesulfonamide
CID 115329060
1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea
CID 108897083
4-N-(4-aminophenyl)benzene-1,4-diamine
CID 10841
2,6-dibromoanthracene-9,10-dione;2-(6,6-dimethoxyhexyl)-6-(5,5-dimethoxypentylamino)anthracene-9,10-dione;5,5-dimethoxypentan-1-amine
CID 158260503
sodium 1-amino-4-[4-[2-(4-aminophenyl)ethyl]anilino]-9,10-dioxoanthracene-2-sulfonate
CID 71625384
4-bromo-2-[1-[4-(2-hydroxyethyl)anilino]propyl]phenol
CID 61237325

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)ethanol;2,7-bis[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione;2,7-dibromoanthracene-9,10-dione?
The IUPAC name of 2-(4-aminophenyl)ethanol;2,7-bis[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione;2,7-dibromoanthracene-9,10-dione (CID 163983045) is 2-(4-aminophenyl)ethanol;2,7-bis[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione;2,7-dibromoanthracene-9,10-dione.
What is the SMILES notation for 2-(4-aminophenyl)ethanol;2,7-bis[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione;2,7-dibromoanthracene-9,10-dione?
The canonical SMILES for 2-(4-aminophenyl)ethanol;2,7-bis[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione;2,7-dibromoanthracene-9,10-dione is Nc1ccc(CCO)cc1.O=C1c2ccc(Br)cc2C(=O)c2cc(Br)ccc21.O=C1c2ccc(Nc3ccc(CCO)cc3)cc2C(=O)c2cc(Nc3ccc(CCO)cc3)ccc21.
What is the InChIKey of 2-(4-aminophenyl)ethanol;2,7-bis[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione;2,7-dibromoanthracene-9,10-dione?
The InChIKey is TTWWCFSKYKBBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4.C14H6Br2O2.C8H11NO/c33-15-13-19-1-5-21(6-2-19)31-23-9-11-25-27(17-23)30(36)28-18-24(10-12-26(28)29(25)35)32-22-7-3-20(4-8-22)14-16-34;15-7-1-3-9-11(5-7)14(18)12-6-8(16)2-4-10(12)13(9)17;9-8-3-1-7(2-4-8)5-6-10/h1-12,17-18,31-34H,13-16H2;1-6H;1-4,10H,5-6,9H2.
What are the key properties of 2-(4-aminophenyl)ethanol;2,7-bis[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione;2,7-dibromoanthracene-9,10-dione?
2-(4-aminophenyl)ethanol;2,7-bis[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione;2,7-dibromoanthracene-9,10-dione has a molecular weight of 981.74 g/mol, XLogP of 9.81, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)ethanol;2,7-bis[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione;2,7-dibromoanthracene-9,10-dione is sourced from PubChem (CID 163983045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).