6-bromo-9-chloro-2-(2,6-difluorophenyl)-1H-phenanthro[9,10-d]imidazole;3-bromo-6-chlorophenanthrene-9,10-dione;2,6-difluorobenzaldehyde

C42H20Br2Cl2F4N2O3 — CID 159408650

IUPAC6-bromo-9-chloro-2-(2,6-difluorophenyl)-1H-phenanthro[9,10-d]imidazole;3-bromo-6-chlorophenanthrene-9,10-dione;2,6-difluorobenzaldehyde
SMILESFc1cccc(F)c1-c1nc2c3ccc(Br)cc3c3cc(Cl)ccc3c2[nH]1.O=C1C(=O)c2ccc(Br)cc2-c2cc(Cl)ccc21.O=Cc1c(F)cccc1F
InChIInChI=1S/C21H10BrClF2N2.C14H6BrClO2.C7H4F2O/c22-10-4-6-12-14(8-10)15-9-11(23)5-7-13(15)20-19(12)26-21(27-20)18-16(24)2-1-3-17(18)25;15-7-1-3-9-11(5-7)12-6-8(16)2-4-10(12)14(18)13(9)17;8-6-2-1-3-7(9)5(6)4-10/h1-9H,(H,26,27);1-6H;1-4H
InChIKeyLOHFJJWMJTWTPQ-UHFFFAOYSA-N
MW907.34 g/mol
LogP13.16
Rot. Bonds2

About 6-bromo-9-chloro-2-(2,6-difluorophenyl)-1H-phenanthro[9,10-d]imidazole;3-bromo-6-chlorophenanthrene-9,10-dione;2,6-difluorobenzaldehyde

6-bromo-9-chloro-2-(2,6-difluorophenyl)-1H-phenanthro[9,10-d]imidazole;3-bromo-6-chlorophenanthrene-9,10-dione;2,6-difluorobenzaldehyde (PubChem CID 159408650) has the molecular formula C42H20Br2Cl2F4N2O3 and a molecular weight of 907.34 g/mol. Its IUPAC name is 6-bromo-9-chloro-2-(2,6-difluorophenyl)-1H-phenanthro[9,10-d]imidazole;3-bromo-6-chlorophenanthrene-9,10-dione;2,6-difluorobenzaldehyde.

Molecular Properties

Compound Name6-bromo-9-chloro-2-(2,6-difluorophenyl)-1H-phenanthro[9,10-d]imidazole;3-bromo-6-chlorophenanthrene-9,10-dione;2,6-difluorobenzaldehyde
PubChem CID159408650
Molecular FormulaC42H20Br2Cl2F4N2O3
Molecular Weight907.34 g/mol
Exact Mass903.92
IUPAC Name6-bromo-9-chloro-2-(2,6-difluorophenyl)-1H-phenanthro[9,10-d]imidazole;3-bromo-6-chlorophenanthrene-9,10-dione;2,6-difluorobenzaldehyde
SMILESFc1cccc(F)c1-c1nc2c3ccc(Br)cc3c3cc(Cl)ccc3c2[nH]1.O=C1C(=O)c2ccc(Br)cc2-c2cc(Cl)ccc21.O=Cc1c(F)cccc1F
InChIInChI=1S/C21H10BrClF2N2.C14H6BrClO2.C7H4F2O/c22-10-4-6-12-14(8-10)15-9-11(23)5-7-13(15)20-19(12)26-21(27-20)18-16(24)2-1-3-17(18)25;15-7-1-3-9-11(5-7)12-6-8(16)2-4-10(12)14(18)13(9)17;8-6-2-1-3-7(9)5(6)4-10/h1-9H,(H,26,27);1-6H;1-4H
InChIKeyLOHFJJWMJTWTPQ-UHFFFAOYSA-N
XLogP13.16
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.34
LogP ≤ 513.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl]-1-phenylethanol
CID 24861203
2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazole
CID 24860777
acetic acid;azane;3,6-bis(N-phenylanilino)phenanthrene-9,10-dione;4-bromobenzaldehyde;2-(4-bromophenyl)-6-N,6-N,9-N,9-N-tetraphenyl-1H-phenanthro[9,10-d]imidazole-6,9-diamine;ethanol
CID 158370719
5-chloro-2-(2-chlorophenyl)-7-fluoro-1H-indole-3-carbaldehyde
CID 3370647
5-chloro-2-(3-chlorophenyl)-7-fluoro-1H-indole-3-carbaldehyde
CID 3730627
6,9-dibromo-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-phenanthro[9,10-d]imidazole
CID 24861083
4-(2-chloro-6-fluorophenyl)-15-(dimethylsulfamoylamino)-11-oxo-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaene
CID 24887119
2-[2-(2-chloro-6-fluorophenyl)-6-iodo-1H-phenanthro[9,10-d]imidazol-9-yl]-1,1,1-trifluoropropan-2-ol
CID 87656802
3,6-dichlorophenanthrene-9,10-dione
CID 15371518
5-chloro-2-cyclopropyl-7-fluoro-1H-indole-3-carbaldehyde
CID 123644436
6-bromo-2-(5-chloro-2-fluorophenyl)-4-methyl-1H-benzimidazole
CID 104574371
4-(2,6-difluorophenyl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
CID 58000828

Frequently Asked Questions

What is the IUPAC name of 6-bromo-9-chloro-2-(2,6-difluorophenyl)-1H-phenanthro[9,10-d]imidazole;3-bromo-6-chlorophenanthrene-9,10-dione;2,6-difluorobenzaldehyde?
The IUPAC name of 6-bromo-9-chloro-2-(2,6-difluorophenyl)-1H-phenanthro[9,10-d]imidazole;3-bromo-6-chlorophenanthrene-9,10-dione;2,6-difluorobenzaldehyde (CID 159408650) is 6-bromo-9-chloro-2-(2,6-difluorophenyl)-1H-phenanthro[9,10-d]imidazole;3-bromo-6-chlorophenanthrene-9,10-dione;2,6-difluorobenzaldehyde.
What is the SMILES notation for 6-bromo-9-chloro-2-(2,6-difluorophenyl)-1H-phenanthro[9,10-d]imidazole;3-bromo-6-chlorophenanthrene-9,10-dione;2,6-difluorobenzaldehyde?
The canonical SMILES for 6-bromo-9-chloro-2-(2,6-difluorophenyl)-1H-phenanthro[9,10-d]imidazole;3-bromo-6-chlorophenanthrene-9,10-dione;2,6-difluorobenzaldehyde is Fc1cccc(F)c1-c1nc2c3ccc(Br)cc3c3cc(Cl)ccc3c2[nH]1.O=C1C(=O)c2ccc(Br)cc2-c2cc(Cl)ccc21.O=Cc1c(F)cccc1F.
What is the InChIKey of 6-bromo-9-chloro-2-(2,6-difluorophenyl)-1H-phenanthro[9,10-d]imidazole;3-bromo-6-chlorophenanthrene-9,10-dione;2,6-difluorobenzaldehyde?
The InChIKey is LOHFJJWMJTWTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10BrClF2N2.C14H6BrClO2.C7H4F2O/c22-10-4-6-12-14(8-10)15-9-11(23)5-7-13(15)20-19(12)26-21(27-20)18-16(24)2-1-3-17(18)25;15-7-1-3-9-11(5-7)12-6-8(16)2-4-10(12)14(18)13(9)17;8-6-2-1-3-7(9)5(6)4-10/h1-9H,(H,26,27);1-6H;1-4H.
What are the key properties of 6-bromo-9-chloro-2-(2,6-difluorophenyl)-1H-phenanthro[9,10-d]imidazole;3-bromo-6-chlorophenanthrene-9,10-dione;2,6-difluorobenzaldehyde?
6-bromo-9-chloro-2-(2,6-difluorophenyl)-1H-phenanthro[9,10-d]imidazole;3-bromo-6-chlorophenanthrene-9,10-dione;2,6-difluorobenzaldehyde has a molecular weight of 907.34 g/mol, XLogP of 13.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-9-chloro-2-(2,6-difluorophenyl)-1H-phenanthro[9,10-d]imidazole;3-bromo-6-chlorophenanthrene-9,10-dione;2,6-difluorobenzaldehyde is sourced from PubChem (CID 159408650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).