2-[6-chloro-9-(2-hydroxy-2-methylpropyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile

C27H19ClN4O — CID 16730199

IUPAC2-[6-chloro-9-(2-hydroxy-2-methylpropyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESCC(C)(O)Cc1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIInChI=1S/C27H19ClN4O/c1-27(2,33)12-15-6-8-19-21(10-15)22-11-18(28)7-9-20(22)25-24(19)31-26(32-25)23-16(13-29)4-3-5-17(23)14-30/h3-11,33H,12H2,1-2H3,(H,31,32)
InChIKeySVWQBJSDNUCEFS-UHFFFAOYSA-N
MW450.93 g/mol
LogP6.25
Rot. Bonds3

About 2-[6-chloro-9-(2-hydroxy-2-methylpropyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile

2-[6-chloro-9-(2-hydroxy-2-methylpropyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 16730199) has the molecular formula C27H19ClN4O and a molecular weight of 450.93 g/mol. Its IUPAC name is 2-[6-chloro-9-(2-hydroxy-2-methylpropyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[6-chloro-9-(2-hydroxy-2-methylpropyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
PubChem CID16730199
Molecular FormulaC27H19ClN4O
Molecular Weight450.93 g/mol
Exact Mass450.12
IUPAC Name2-[6-chloro-9-(2-hydroxy-2-methylpropyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESCC(C)(O)Cc1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIInChI=1S/C27H19ClN4O/c1-27(2,33)12-15-6-8-19-21(10-15)22-11-18(28)7-9-20(22)25-24(19)31-26(32-25)23-16(13-29)4-3-5-17(23)14-30/h3-11,33H,12H2,1-2H3,(H,31,32)
InChIKeySVWQBJSDNUCEFS-UHFFFAOYSA-N
XLogP6.25
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.93
LogP ≤ 56.25
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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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-9-(2-hydroxy-2-methylpropyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[6-chloro-9-(2-hydroxy-2-methylpropyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (CID 16730199) is 2-[6-chloro-9-(2-hydroxy-2-methylpropyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[6-chloro-9-(2-hydroxy-2-methylpropyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[6-chloro-9-(2-hydroxy-2-methylpropyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is CC(C)(O)Cc1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21.
What is the InChIKey of 2-[6-chloro-9-(2-hydroxy-2-methylpropyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is SVWQBJSDNUCEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN4O/c1-27(2,33)12-15-6-8-19-21(10-15)22-11-18(28)7-9-20(22)25-24(19)31-26(32-25)23-16(13-29)4-3-5-17(23)14-30/h3-11,33H,12H2,1-2H3,(H,31,32).
What are the key properties of 2-[6-chloro-9-(2-hydroxy-2-methylpropyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
2-[6-chloro-9-(2-hydroxy-2-methylpropyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 450.93 g/mol, XLogP of 6.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-9-(2-hydroxy-2-methylpropyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 16730199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).