6,11-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;6,11-dibromo-3-methylphenanthro[9,10-b]pyrazine

C50H38Br2N4O2 — CID 159708756

IUPAC6,11-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;6,11-dibromo-3-methylphenanthro[9,10-b]pyrazine
SMILESCCOc1ccc(-c2ccc3c4ccc(-c5ccc(OCC)cc5)cc4c4nc(C)cnc4c3c2)cc1.Cc1cnc2c3cc(Br)ccc3c3ccc(Br)cc3c2n1
InChIInChI=1S/C33H28N2O2.C17H10Br2N2/c1-4-36-26-12-6-22(7-13-26)24-10-16-28-29-17-11-25(23-8-14-27(15-9-23)37-5-2)19-31(29)33-32(30(28)18-24)34-20-21(3)35-33;1-9-8-20-16-14-6-10(18)2-4-12(14)13-5-3-11(19)7-15(13)17(16)21-9/h6-20H,4-5H2,1-3H3;2-8H,1H3
InChIKeyMYOFYCYJMXBFBQ-UHFFFAOYSA-N
MW886.69 g/mol
LogP14.15
Rot. Bonds6

About 6,11-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;6,11-dibromo-3-methylphenanthro[9,10-b]pyrazine

6,11-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;6,11-dibromo-3-methylphenanthro[9,10-b]pyrazine (PubChem CID 159708756) has the molecular formula C50H38Br2N4O2 and a molecular weight of 886.69 g/mol. Its IUPAC name is 6,11-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;6,11-dibromo-3-methylphenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name6,11-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;6,11-dibromo-3-methylphenanthro[9,10-b]pyrazine
PubChem CID159708756
Molecular FormulaC50H38Br2N4O2
Molecular Weight886.69 g/mol
Exact Mass884.14
IUPAC Name6,11-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;6,11-dibromo-3-methylphenanthro[9,10-b]pyrazine
SMILESCCOc1ccc(-c2ccc3c4ccc(-c5ccc(OCC)cc5)cc4c4nc(C)cnc4c3c2)cc1.Cc1cnc2c3cc(Br)ccc3c3ccc(Br)cc3c2n1
InChIInChI=1S/C33H28N2O2.C17H10Br2N2/c1-4-36-26-12-6-22(7-13-26)24-10-16-28-29-17-11-25(23-8-14-27(15-9-23)37-5-2)19-31(29)33-32(30(28)18-24)34-20-21(3)35-33;1-9-8-20-16-14-6-10(18)2-4-12(14)13-5-3-11(19)7-15(13)17(16)21-9/h6-20H,4-5H2,1-3H3;2-8H,1H3
InChIKeyMYOFYCYJMXBFBQ-UHFFFAOYSA-N
XLogP14.15
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.69
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
1-(4-Methoxyphenyl)-3-naphthalen-1-ylbenzo[f][1,7]naphthyridine
CID 137647266
1-(4-Methoxyphenyl)-3-naphthalen-1-ylbenzo[f][1,7]naphthyridine;hydrochloride
CID 137650520
3-(2-Bromophenyl)-1-(4-methoxyphenyl)-2-methylbenzo[f][1,7]naphthyridine
CID 137637762
3-(2-Bromophenyl)-1-(4-methoxyphenyl)benzo[f][1,7]naphthyridine
CID 137642661
1-(4-Methoxyphenyl)-3-naphthalen-2-ylbenzo[f][1,7]naphthyridine
CID 137652202
2-[4-[4-[6-bromo-2-(naphthalen-2-ylmethoxy)quinolin-3-yl]phenyl]piperazin-1-yl]-N,N-dimethylethanamine
CID 171355418
4,7-Bis(4-methoxyphenyl)-1,10-phenanthroline
CID 57356965
8-(4-Methoxyphenyl)-2-(2,4,6-trimethylphenyl)-1,10-phenanthroline
CID 86064134
8-(4-Methoxy-2,6-dimethylphenyl)-2-[4-(4-methoxy-2,6-dimethylphenyl)-2-pyridinyl]-1,10-phenanthroline
CID 102476845
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

Frequently Asked Questions

What is the IUPAC name of 6,11-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;6,11-dibromo-3-methylphenanthro[9,10-b]pyrazine?
The IUPAC name of 6,11-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;6,11-dibromo-3-methylphenanthro[9,10-b]pyrazine (CID 159708756) is 6,11-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;6,11-dibromo-3-methylphenanthro[9,10-b]pyrazine.
What is the SMILES notation for 6,11-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;6,11-dibromo-3-methylphenanthro[9,10-b]pyrazine?
The canonical SMILES for 6,11-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;6,11-dibromo-3-methylphenanthro[9,10-b]pyrazine is CCOc1ccc(-c2ccc3c4ccc(-c5ccc(OCC)cc5)cc4c4nc(C)cnc4c3c2)cc1.Cc1cnc2c3cc(Br)ccc3c3ccc(Br)cc3c2n1.
What is the InChIKey of 6,11-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;6,11-dibromo-3-methylphenanthro[9,10-b]pyrazine?
The InChIKey is MYOFYCYJMXBFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O2.C17H10Br2N2/c1-4-36-26-12-6-22(7-13-26)24-10-16-28-29-17-11-25(23-8-14-27(15-9-23)37-5-2)19-31(29)33-32(30(28)18-24)34-20-21(3)35-33;1-9-8-20-16-14-6-10(18)2-4-12(14)13-5-3-11(19)7-15(13)17(16)21-9/h6-20H,4-5H2,1-3H3;2-8H,1H3.
What are the key properties of 6,11-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;6,11-dibromo-3-methylphenanthro[9,10-b]pyrazine?
6,11-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;6,11-dibromo-3-methylphenanthro[9,10-b]pyrazine has a molecular weight of 886.69 g/mol, XLogP of 14.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-bis(4-ethoxyphenyl)-3-methylphenanthro[9,10-b]pyrazine;6,11-dibromo-3-methylphenanthro[9,10-b]pyrazine is sourced from PubChem (CID 159708756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).