2-[6-bromo-9-(2-ethyl-2-hydroxybutyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile

C29H23BrN4O — CID 24827014

IUPAC2-[6-bromo-9-(2-ethyl-2-hydroxybutyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESCCC(O)(CC)Cc1ccc2c(c1)c1cc(Br)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIInChI=1S/C29H23BrN4O/c1-3-29(35,4-2)14-17-8-10-21-23(12-17)24-13-20(30)9-11-22(24)27-26(21)33-28(34-27)25-18(15-31)6-5-7-19(25)16-32/h5-13,35H,3-4,14H2,1-2H3,(H,33,34)
InChIKeyYEPSBKPPFCUGLH-UHFFFAOYSA-N
MW523.43 g/mol
LogP7.14
Rot. Bonds5

About 2-[6-bromo-9-(2-ethyl-2-hydroxybutyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile

2-[6-bromo-9-(2-ethyl-2-hydroxybutyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 24827014) has the molecular formula C29H23BrN4O and a molecular weight of 523.43 g/mol. Its IUPAC name is 2-[6-bromo-9-(2-ethyl-2-hydroxybutyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[6-bromo-9-(2-ethyl-2-hydroxybutyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
PubChem CID24827014
Molecular FormulaC29H23BrN4O
Molecular Weight523.43 g/mol
Exact Mass522.11
IUPAC Name2-[6-bromo-9-(2-ethyl-2-hydroxybutyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESCCC(O)(CC)Cc1ccc2c(c1)c1cc(Br)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIInChI=1S/C29H23BrN4O/c1-3-29(35,4-2)14-17-8-10-21-23(12-17)24-13-20(30)9-11-22(24)27-26(21)33-28(34-27)25-18(15-31)6-5-7-19(25)16-32/h5-13,35H,3-4,14H2,1-2H3,(H,33,34)
InChIKeyYEPSBKPPFCUGLH-UHFFFAOYSA-N
XLogP7.14
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.43
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-[6-(cyclopropyloxymethyl)-9-(3-hydroxy-3-methylbutyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
CID 24826905
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
3-[(3-bromophenyl)methyl]pentan-3-ol
CID 60799504
2-[6-(cyclopropylmethoxymethyl)-9-(4-hydroxy-4-methylpent-2-ynyl)-3H-phenanthro[9,10-d]imidazol-2-yl]-5-fluorobenzene-1,3-dicarbonitrile
CID 24827174
6,9-dibromo-2-[4-(trifluoromethylsulfanyl)phenyl]-1H-phenanthro[9,10-d]imidazole
CID 24861083
2-(5-bromo-1H-indol-3-yl)-1H-phenanthro[9,10-d]imidazole;ethane
CID 143047895
2-[(3-bromophenyl)methyl]-1H-benzimidazole-4-carbonitrile
CID 104720693
2-(3,6-dibromocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 175501934
2-(2,4,6-trimethylphenyl)-1H-benzimidazole-4-carbonitrile
CID 104720674
ethyl 2-[2-[(4-bromophenyl)methoxy]-3-cyanophenyl]-5-methyl-1H-imidazole-4-carboxylate
CID 175550767

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-9-(2-ethyl-2-hydroxybutyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[6-bromo-9-(2-ethyl-2-hydroxybutyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (CID 24827014) is 2-[6-bromo-9-(2-ethyl-2-hydroxybutyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[6-bromo-9-(2-ethyl-2-hydroxybutyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[6-bromo-9-(2-ethyl-2-hydroxybutyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is CCC(O)(CC)Cc1ccc2c(c1)c1cc(Br)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21.
What is the InChIKey of 2-[6-bromo-9-(2-ethyl-2-hydroxybutyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is YEPSBKPPFCUGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrN4O/c1-3-29(35,4-2)14-17-8-10-21-23(12-17)24-13-20(30)9-11-22(24)27-26(21)33-28(34-27)25-18(15-31)6-5-7-19(25)16-32/h5-13,35H,3-4,14H2,1-2H3,(H,33,34).
What are the key properties of 2-[6-bromo-9-(2-ethyl-2-hydroxybutyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
2-[6-bromo-9-(2-ethyl-2-hydroxybutyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 523.43 g/mol, XLogP of 7.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-9-(2-ethyl-2-hydroxybutyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 24827014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).