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

C26H17ClN4O — CID 45487835

IUPAC2-[6-chloro-9-(2-hydroxypropan-2-yl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESCC(C)(O)c1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIInChI=1S/C26H17ClN4O/c1-26(2,32)16-6-8-18-20(10-16)21-11-17(27)7-9-19(21)24-23(18)30-25(31-24)22-14(12-28)4-3-5-15(22)13-29/h3-11,32H,1-2H3,(H,30,31)
InChIKeyJDRVKUPJDVCWMU-UHFFFAOYSA-N
MW436.90 g/mol
LogP6.16
Rot. Bonds2

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

2-[6-chloro-9-(2-hydroxypropan-2-yl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 45487835) has the molecular formula C26H17ClN4O and a molecular weight of 436.90 g/mol. Its IUPAC name is 2-[6-chloro-9-(2-hydroxypropan-2-yl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[6-chloro-9-(2-hydroxypropan-2-yl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
PubChem CID45487835
Molecular FormulaC26H17ClN4O
Molecular Weight436.90 g/mol
Exact Mass436.11
IUPAC Name2-[6-chloro-9-(2-hydroxypropan-2-yl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESCC(C)(O)c1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIInChI=1S/C26H17ClN4O/c1-26(2,32)16-6-8-18-20(10-16)21-11-17(27)7-9-19(21)24-23(18)30-25(31-24)22-14(12-28)4-3-5-15(22)13-29/h3-11,32H,1-2H3,(H,30,31)
InChIKeyJDRVKUPJDVCWMU-UHFFFAOYSA-N
XLogP6.16
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 56.16
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-hydroxypropan-2-yl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[6-chloro-9-(2-hydroxypropan-2-yl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (CID 45487835) is 2-[6-chloro-9-(2-hydroxypropan-2-yl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[6-chloro-9-(2-hydroxypropan-2-yl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[6-chloro-9-(2-hydroxypropan-2-yl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is CC(C)(O)c1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21.
What is the InChIKey of 2-[6-chloro-9-(2-hydroxypropan-2-yl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is JDRVKUPJDVCWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClN4O/c1-26(2,32)16-6-8-18-20(10-16)21-11-17(27)7-9-19(21)24-23(18)30-25(31-24)22-14(12-28)4-3-5-15(22)13-29/h3-11,32H,1-2H3,(H,30,31).
What are the key properties of 2-[6-chloro-9-(2-hydroxypropan-2-yl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
2-[6-chloro-9-(2-hydroxypropan-2-yl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 436.90 g/mol, XLogP of 6.16, 2 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-hydroxypropan-2-yl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 45487835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).