7,10-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;7,10-dibromo-3-methylphenanthro[9,10-b]pyrazine;(4-ethoxyphenyl)boronic acid

C58H49BBr2N4O5 — CID 159192477

IUPAC7,10-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;7,10-dibromo-3-methylphenanthro[9,10-b]pyrazine;(4-ethoxyphenyl)boronic acid
SMILESCCOc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OCC)cc4)ccc2c2nc(C)cnc32)cc1.CCOc1ccc(B(O)O)cc1.Cc1cnc2c3ccc(Br)cc3c3cc(Br)ccc3c2n1
InChIInChI=1S/C33H28N2O2.C17H10Br2N2.C8H11BO3/c1-4-36-26-12-6-22(7-13-26)24-10-16-28-30(18-24)31-19-25(23-8-14-27(15-9-23)37-5-2)11-17-29(31)33-32(28)34-20-21(3)35-33;1-9-8-20-16-12-4-2-10(18)6-14(12)15-7-11(19)3-5-13(15)17(16)21-9;1-2-12-8-5-3-7(4-6-8)9(10)11/h6-20H,4-5H2,1-3H3;2-8H,1H3;3-6,10-11H,2H2,1H3
InChIKeyKOGKTNJSUVPSET-UHFFFAOYSA-N
MW1052.67 g/mol
LogP13.91
Rot. Bonds9

About 7,10-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;7,10-dibromo-3-methylphenanthro[9,10-b]pyrazine;(4-ethoxyphenyl)boronic acid

7,10-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;7,10-dibromo-3-methylphenanthro[9,10-b]pyrazine;(4-ethoxyphenyl)boronic acid (PubChem CID 159192477) has the molecular formula C58H49BBr2N4O5 and a molecular weight of 1052.67 g/mol. Its IUPAC name is 7,10-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;7,10-dibromo-3-methylphenanthro[9,10-b]pyrazine;(4-ethoxyphenyl)boronic acid.

Molecular Properties

Compound Name7,10-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;7,10-dibromo-3-methylphenanthro[9,10-b]pyrazine;(4-ethoxyphenyl)boronic acid
PubChem CID159192477
Molecular FormulaC58H49BBr2N4O5
Molecular Weight1052.67 g/mol
Exact Mass1050.22
IUPAC Name7,10-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;7,10-dibromo-3-methylphenanthro[9,10-b]pyrazine;(4-ethoxyphenyl)boronic acid
SMILESCCOc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OCC)cc4)ccc2c2nc(C)cnc32)cc1.CCOc1ccc(B(O)O)cc1.Cc1cnc2c3ccc(Br)cc3c3cc(Br)ccc3c2n1
InChIInChI=1S/C33H28N2O2.C17H10Br2N2.C8H11BO3/c1-4-36-26-12-6-22(7-13-26)24-10-16-28-30(18-24)31-19-25(23-8-14-27(15-9-23)37-5-2)11-17-29(31)33-32(28)34-20-21(3)35-33;1-9-8-20-16-12-4-2-10(18)6-14(12)15-7-11(19)3-5-13(15)17(16)21-9;1-2-12-8-5-3-7(4-6-8)9(10)11/h6-20H,4-5H2,1-3H3;2-8H,1H3;3-6,10-11H,2H2,1H3
InChIKeyKOGKTNJSUVPSET-UHFFFAOYSA-N
XLogP13.91
TPSA119.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.67
LogP ≤ 513.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(4-Bromophenyl)-1-(4-methoxyphenyl)benzo[f][1,7]naphthyridine
CID 132849963
8-(4-Methoxyphenyl)-2-(2,4,6-trimethylphenyl)-1,10-phenanthroline
CID 86064134
3-(4-Fluorophenyl)-6,11-bis[(4-methylphenoxy)methyl]phenanthro[9,10-b]pyrazine
CID 44231697
3-(4-Fluorophenyl)-7,10-bis[(4-methylphenoxy)methyl]phenanthro[9,10-b]pyrazine
CID 44231699
3-(3,5-Difluorophenyl)-6,11-bis[(4-methylphenoxy)methyl]phenanthro[9,10-b]pyrazine
CID 44232190
3-(3,5-Difluorophenyl)-7,10-bis[(4-methylphenoxy)methyl]phenanthro[9,10-b]pyrazine
CID 44232192
5-[4-[[4-(1,1,2,2,3,3,4,4,4-Nonafluorobutyl)phenyl]methoxy]phenyl]-1,10-phenanthroline
CID 102111611
5-[4-[[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)phenyl]methoxy]phenyl]-1,10-phenanthroline
CID 102493399
5,7-Bis(4-phenoxyphenyl)-2,3-diphenyl-6-quinoxalin-6-ylquinoxaline
CID 19850016
3-N,3-N,8-N,8-N-tetrakis[4-(phenoxymethyl)phenyl]-1,10-phenanthroline-3,8-diamine
CID 20679886
4-(4-Bromophenyl)-7-(4-methoxyphenyl)-1,10-phenanthroline
CID 57357110
6,11-Dibromo-2,3-bis[4-(2-hexyldecoxy)phenyl]phenanthro[9,10-b]pyrazine
CID 57667694

Frequently Asked Questions

What is the IUPAC name of 7,10-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;7,10-dibromo-3-methylphenanthro[9,10-b]pyrazine;(4-ethoxyphenyl)boronic acid?
The IUPAC name of 7,10-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;7,10-dibromo-3-methylphenanthro[9,10-b]pyrazine;(4-ethoxyphenyl)boronic acid (CID 159192477) is 7,10-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;7,10-dibromo-3-methylphenanthro[9,10-b]pyrazine;(4-ethoxyphenyl)boronic acid.
What is the SMILES notation for 7,10-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;7,10-dibromo-3-methylphenanthro[9,10-b]pyrazine;(4-ethoxyphenyl)boronic acid?
The canonical SMILES for 7,10-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;7,10-dibromo-3-methylphenanthro[9,10-b]pyrazine;(4-ethoxyphenyl)boronic acid is CCOc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OCC)cc4)ccc2c2nc(C)cnc32)cc1.CCOc1ccc(B(O)O)cc1.Cc1cnc2c3ccc(Br)cc3c3cc(Br)ccc3c2n1.
What is the InChIKey of 7,10-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;7,10-dibromo-3-methylphenanthro[9,10-b]pyrazine;(4-ethoxyphenyl)boronic acid?
The InChIKey is KOGKTNJSUVPSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O2.C17H10Br2N2.C8H11BO3/c1-4-36-26-12-6-22(7-13-26)24-10-16-28-30(18-24)31-19-25(23-8-14-27(15-9-23)37-5-2)11-17-29(31)33-32(28)34-20-21(3)35-33;1-9-8-20-16-12-4-2-10(18)6-14(12)15-7-11(19)3-5-13(15)17(16)21-9;1-2-12-8-5-3-7(4-6-8)9(10)11/h6-20H,4-5H2,1-3H3;2-8H,1H3;3-6,10-11H,2H2,1H3.
What are the key properties of 7,10-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;7,10-dibromo-3-methylphenanthro[9,10-b]pyrazine;(4-ethoxyphenyl)boronic acid?
7,10-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;7,10-dibromo-3-methylphenanthro[9,10-b]pyrazine;(4-ethoxyphenyl)boronic acid has a molecular weight of 1052.67 g/mol, XLogP of 13.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;7,10-dibromo-3-methylphenanthro[9,10-b]pyrazine;(4-ethoxyphenyl)boronic acid is sourced from PubChem (CID 159192477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).