6,9-dibromo-2-(2-methoxyphenyl)-3-phenylphenanthro[9,10-d]imidazole

C28H18Br2N2O — CID 156580152

IUPAC6,9-dibromo-2-(2-methoxyphenyl)-3-phenylphenanthro[9,10-d]imidazole
SMILESCOc1ccccc1-c1nc2c3ccc(Br)cc3c3cc(Br)ccc3c2n1-c1ccccc1
InChIInChI=1S/C28H18Br2N2O/c1-33-25-10-6-5-9-22(25)28-31-26-20-13-11-17(29)15-23(20)24-16-18(30)12-14-21(24)27(26)32(28)19-7-3-2-4-8-19/h2-16H,1H3
InChIKeyLUYBRMOLQILAET-UHFFFAOYSA-N
MW558.27 g/mol
LogP8.53
Rot. Bonds3

About 6,9-dibromo-2-(2-methoxyphenyl)-3-phenylphenanthro[9,10-d]imidazole

6,9-dibromo-2-(2-methoxyphenyl)-3-phenylphenanthro[9,10-d]imidazole (PubChem CID 156580152) has the molecular formula C28H18Br2N2O and a molecular weight of 558.27 g/mol. Its IUPAC name is 6,9-dibromo-2-(2-methoxyphenyl)-3-phenylphenanthro[9,10-d]imidazole.

Molecular Properties

Compound Name6,9-dibromo-2-(2-methoxyphenyl)-3-phenylphenanthro[9,10-d]imidazole
PubChem CID156580152
Molecular FormulaC28H18Br2N2O
Molecular Weight558.27 g/mol
Exact Mass555.98
IUPAC Name6,9-dibromo-2-(2-methoxyphenyl)-3-phenylphenanthro[9,10-d]imidazole
SMILESCOc1ccccc1-c1nc2c3ccc(Br)cc3c3cc(Br)ccc3c2n1-c1ccccc1
InChIInChI=1S/C28H18Br2N2O/c1-33-25-10-6-5-9-22(25)28-31-26-20-13-11-17(29)15-23(20)24-16-18(30)12-14-21(24)27(26)32(28)19-7-3-2-4-8-19/h2-16H,1H3
InChIKeyLUYBRMOLQILAET-UHFFFAOYSA-N
XLogP8.53
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.27
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6aR,11bR)-10-bromo-5-[3-[5,6-dimethyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-4-methoxy-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
CID 155513668
(6aR,11bR)-10-bromo-4-methoxy-5-[3-[2-methyl-3-(naphthalen-2-ylmethyl)benzimidazol-3-ium-1-yl]propyl]-6,6a,7,11b-tetrahydroindeno[2,1-c]quinoline bromide
CID 155551260
2-(4-Methoxy-3-methylphenyl)-3-methyl-3H-naphtho[1,2-D]imidazole
CID 13274418
2-(2-Methoxyphenyl)-3-methyl-3H-naphtho[1,2-D]imidazole
CID 14011837
1-(4-Methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1H-phenanthro[9,10-d]imidazole
CID 101875831
2-(4-Fluorophenyl)-1-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazole
CID 139244552
2-(1-Phenyl-1h-phenanthro[9,10-d]imidazol-2-yl)phenol
CID 136731979
5,10-Dibromo-2-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole
CID 57667635
2,10-Bis(4-methoxyphenyl)-5-[4-(4-methoxyphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole
CID 57667724
5,10-Dibromo-2-(4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]phenanthro[9,10-d]imidazole;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 90991991
2-Methyl-3-[4-(trifluoromethoxy)phenyl]-7-vinyl-benzo[e]benzimidazole
CID 117822344
7-Bromo-3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazole
CID 117822404

Frequently Asked Questions

What is the IUPAC name of 6,9-dibromo-2-(2-methoxyphenyl)-3-phenylphenanthro[9,10-d]imidazole?
The IUPAC name of 6,9-dibromo-2-(2-methoxyphenyl)-3-phenylphenanthro[9,10-d]imidazole (CID 156580152) is 6,9-dibromo-2-(2-methoxyphenyl)-3-phenylphenanthro[9,10-d]imidazole.
What is the SMILES notation for 6,9-dibromo-2-(2-methoxyphenyl)-3-phenylphenanthro[9,10-d]imidazole?
The canonical SMILES for 6,9-dibromo-2-(2-methoxyphenyl)-3-phenylphenanthro[9,10-d]imidazole is COc1ccccc1-c1nc2c3ccc(Br)cc3c3cc(Br)ccc3c2n1-c1ccccc1.
What is the InChIKey of 6,9-dibromo-2-(2-methoxyphenyl)-3-phenylphenanthro[9,10-d]imidazole?
The InChIKey is LUYBRMOLQILAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Br2N2O/c1-33-25-10-6-5-9-22(25)28-31-26-20-13-11-17(29)15-23(20)24-16-18(30)12-14-21(24)27(26)32(28)19-7-3-2-4-8-19/h2-16H,1H3.
What are the key properties of 6,9-dibromo-2-(2-methoxyphenyl)-3-phenylphenanthro[9,10-d]imidazole?
6,9-dibromo-2-(2-methoxyphenyl)-3-phenylphenanthro[9,10-d]imidazole has a molecular weight of 558.27 g/mol, XLogP of 8.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dibromo-2-(2-methoxyphenyl)-3-phenylphenanthro[9,10-d]imidazole is sourced from PubChem (CID 156580152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).