2-[6-bromo-9-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile

C26H13BrN6O — CID 11634802

IUPAC2-[6-bromo-9-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESCc1noc(-c2ccc3c(c2)c2cc(Br)ccc2c2[nH]c(-c4c(C#N)cccc4C#N)nc32)n1
InChIInChI=1S/C26H13BrN6O/c1-13-30-26(34-33-13)14-5-7-18-20(9-14)21-10-17(27)6-8-19(21)24-23(18)31-25(32-24)22-15(11-28)3-2-4-16(22)12-29/h2-10H,1H3,(H,31,32)
InChIKeySYMFIQBZLSJQRA-UHFFFAOYSA-N
MW505.34 g/mol
LogP6.40
Rot. Bonds2

About 2-[6-bromo-9-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile

2-[6-bromo-9-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 11634802) has the molecular formula C26H13BrN6O and a molecular weight of 505.34 g/mol. Its IUPAC name is 2-[6-bromo-9-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[6-bromo-9-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
PubChem CID11634802
Molecular FormulaC26H13BrN6O
Molecular Weight505.34 g/mol
Exact Mass504.03
IUPAC Name2-[6-bromo-9-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESCc1noc(-c2ccc3c(c2)c2cc(Br)ccc2c2[nH]c(-c4c(C#N)cccc4C#N)nc32)n1
InChIInChI=1S/C26H13BrN6O/c1-13-30-26(34-33-13)14-5-7-18-20(9-14)21-10-17(27)6-8-19(21)24-23(18)31-25(32-24)22-15(11-28)3-2-4-16(22)12-29/h2-10H,1H3,(H,31,32)
InChIKeySYMFIQBZLSJQRA-UHFFFAOYSA-N
XLogP6.40
TPSA115.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.34
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[6-bromo-9-(2-ethyl-2-hydroxybutyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
CID 24827014
3-bromo-2-(1H-phenanthro[9,10-d]imidazol-2-yl)benzonitrile
CID 11682721
2-[6,9-bis(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
CID 11497616
6,9-dibromo-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-phenanthro[9,10-d]imidazole
CID 24861083
1-[6-bromo-2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]imidazol-9-yl]-1-phenylethanol
CID 24861203
2-[6-(cyclopropyloxymethyl)-9-(3-hydroxy-3-methylbutyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
CID 24826905
4-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588594
5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-propan-2-yloxybenzonitrile
CID 148962938
3-methyl-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 91136063
5-(6-bromo-3-phenyl-1-benzothiophen-2-yl)-3-methyl-1,2,4-oxadiazole
CID 143404702
5-(3-bromophenyl)-3-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 7354772
2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;ethane
CID 143047895

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-9-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[6-bromo-9-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (CID 11634802) is 2-[6-bromo-9-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[6-bromo-9-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[6-bromo-9-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is Cc1noc(-c2ccc3c(c2)c2cc(Br)ccc2c2[nH]c(-c4c(C#N)cccc4C#N)nc32)n1.
What is the InChIKey of 2-[6-bromo-9-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is SYMFIQBZLSJQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13BrN6O/c1-13-30-26(34-33-13)14-5-7-18-20(9-14)21-10-17(27)6-8-19(21)24-23(18)31-25(32-24)22-15(11-28)3-2-4-16(22)12-29/h2-10H,1H3,(H,31,32).
What are the key properties of 2-[6-bromo-9-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
2-[6-bromo-9-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 505.34 g/mol, XLogP of 6.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-9-(3-methyl-1,2,4-oxadiazol-5-yl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 11634802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).