1-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)ethane-1,2-dione;3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)phenanthro[9,10-b]pyrazine;ethanol;phenanthrene-9,10-diamine

C62H52Br2N4O3 — CID 157055944

IUPAC1-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)ethane-1,2-dione;3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)phenanthro[9,10-b]pyrazine;ethanol;phenanthrene-9,10-diamine
SMILESCCO.Cc1ccc(-c2nc3c4ccccc4c4ccccc4c3nc2-c2ccc(Br)cc2C)cc1.Cc1ccc(C(=O)C(=O)c2ccc(Br)cc2C)cc1.Nc1c(N)c2ccccc2c2ccccc12
InChIInChI=1S/C30H21BrN2.C16H13BrO2.C14H12N2.C2H6O/c1-18-11-13-20(14-12-18)27-28(22-16-15-21(31)17-19(22)2)33-30-26-10-6-4-8-24(26)23-7-3-5-9-25(23)29(30)32-27;1-10-3-5-12(6-4-10)15(18)16(19)14-8-7-13(17)9-11(14)2;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;1-2-3/h3-17H,1-2H3;3-9H,1-2H3;1-8H,15-16H2;3H,2H2,1H3
InChIKeyAATIMQXVXYFHCM-UHFFFAOYSA-N
MW1060.93 g/mol
LogP15.94
Rot. Bonds5

About 1-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)ethane-1,2-dione;3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)phenanthro[9,10-b]pyrazine;ethanol;phenanthrene-9,10-diamine

1-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)ethane-1,2-dione;3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)phenanthro[9,10-b]pyrazine;ethanol;phenanthrene-9,10-diamine (PubChem CID 157055944) has the molecular formula C62H52Br2N4O3 and a molecular weight of 1060.93 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)ethane-1,2-dione;3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)phenanthro[9,10-b]pyrazine;ethanol;phenanthrene-9,10-diamine.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)ethane-1,2-dione;3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)phenanthro[9,10-b]pyrazine;ethanol;phenanthrene-9,10-diamine
PubChem CID157055944
Molecular FormulaC62H52Br2N4O3
Molecular Weight1060.93 g/mol
Exact Mass1058.24
IUPAC Name1-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)ethane-1,2-dione;3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)phenanthro[9,10-b]pyrazine;ethanol;phenanthrene-9,10-diamine
SMILESCCO.Cc1ccc(-c2nc3c4ccccc4c4ccccc4c3nc2-c2ccc(Br)cc2C)cc1.Cc1ccc(C(=O)C(=O)c2ccc(Br)cc2C)cc1.Nc1c(N)c2ccccc2c2ccccc12
InChIInChI=1S/C30H21BrN2.C16H13BrO2.C14H12N2.C2H6O/c1-18-11-13-20(14-12-18)27-28(22-16-15-21(31)17-19(22)2)33-30-26-10-6-4-8-24(26)23-7-3-5-9-25(23)29(30)32-27;1-10-3-5-12(6-4-10)15(18)16(19)14-8-7-13(17)9-11(14)2;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;1-2-3/h3-17H,1-2H3;3-9H,1-2H3;1-8H,15-16H2;3H,2H2,1H3
InChIKeyAATIMQXVXYFHCM-UHFFFAOYSA-N
XLogP15.94
TPSA132.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.93
LogP ≤ 515.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_1', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)ethane-1,2-dione;3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)phenanthro[9,10-b]pyrazine;ethanol;phenanthrene-9,10-diamine?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)ethane-1,2-dione;3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)phenanthro[9,10-b]pyrazine;ethanol;phenanthrene-9,10-diamine (CID 157055944) is 1-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)ethane-1,2-dione;3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)phenanthro[9,10-b]pyrazine;ethanol;phenanthrene-9,10-diamine.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)ethane-1,2-dione;3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)phenanthro[9,10-b]pyrazine;ethanol;phenanthrene-9,10-diamine?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)ethane-1,2-dione;3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)phenanthro[9,10-b]pyrazine;ethanol;phenanthrene-9,10-diamine is CCO.Cc1ccc(-c2nc3c4ccccc4c4ccccc4c3nc2-c2ccc(Br)cc2C)cc1.Cc1ccc(C(=O)C(=O)c2ccc(Br)cc2C)cc1.Nc1c(N)c2ccccc2c2ccccc12.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)ethane-1,2-dione;3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)phenanthro[9,10-b]pyrazine;ethanol;phenanthrene-9,10-diamine?
The InChIKey is AATIMQXVXYFHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BrN2.C16H13BrO2.C14H12N2.C2H6O/c1-18-11-13-20(14-12-18)27-28(22-16-15-21(31)17-19(22)2)33-30-26-10-6-4-8-24(26)23-7-3-5-9-25(23)29(30)32-27;1-10-3-5-12(6-4-10)15(18)16(19)14-8-7-13(17)9-11(14)2;15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;1-2-3/h3-17H,1-2H3;3-9H,1-2H3;1-8H,15-16H2;3H,2H2,1H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)ethane-1,2-dione;3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)phenanthro[9,10-b]pyrazine;ethanol;phenanthrene-9,10-diamine?
1-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)ethane-1,2-dione;3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)phenanthro[9,10-b]pyrazine;ethanol;phenanthrene-9,10-diamine has a molecular weight of 1060.93 g/mol, XLogP of 15.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)ethane-1,2-dione;3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)phenanthro[9,10-b]pyrazine;ethanol;phenanthrene-9,10-diamine is sourced from PubChem (CID 157055944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).