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

C32H28N4O2 — CID 24826905

IUPAC2-[6-(cyclopropyloxymethyl)-9-(3-hydroxy-3-methylbutyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESCC(C)(O)CCc1ccc2c(c1)c1cc(COC3CC3)ccc1c1[nH]c(-c3c(C#N)cccc3C#N)nc21
InChIInChI=1S/C32H28N4O2/c1-32(2,37)13-12-19-6-10-24-26(14-19)27-15-20(18-38-23-8-9-23)7-11-25(27)30-29(24)35-31(36-30)28-21(16-33)4-3-5-22(28)17-34/h3-7,10-11,14-15,23,37H,8-9,12-13,18H2,1-2H3,(H,35,36)
InChIKeyNSXHLDQSHDDWPC-UHFFFAOYSA-N
MW500.60 g/mol
LogP6.66
Rot. Bonds7

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

2-[6-(cyclopropyloxymethyl)-9-(3-hydroxy-3-methylbutyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 24826905) has the molecular formula C32H28N4O2 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[6-(cyclopropyloxymethyl)-9-(3-hydroxy-3-methylbutyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[6-(cyclopropyloxymethyl)-9-(3-hydroxy-3-methylbutyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
PubChem CID24826905
Molecular FormulaC32H28N4O2
Molecular Weight500.60 g/mol
Exact Mass500.22
IUPAC Name2-[6-(cyclopropyloxymethyl)-9-(3-hydroxy-3-methylbutyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESCC(C)(O)CCc1ccc2c(c1)c1cc(COC3CC3)ccc1c1[nH]c(-c3c(C#N)cccc3C#N)nc21
InChIInChI=1S/C32H28N4O2/c1-32(2,37)13-12-19-6-10-24-26(14-19)27-15-20(18-38-23-8-9-23)7-11-25(27)30-29(24)35-31(36-30)28-21(16-33)4-3-5-22(28)17-34/h3-7,10-11,14-15,23,37H,8-9,12-13,18H2,1-2H3,(H,35,36)
InChIKeyNSXHLDQSHDDWPC-UHFFFAOYSA-N
XLogP6.66
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(cyclopropyloxymethyl)-9-(3-hydroxy-3-methylbutyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[6-(cyclopropyloxymethyl)-9-(3-hydroxy-3-methylbutyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (CID 24826905) is 2-[6-(cyclopropyloxymethyl)-9-(3-hydroxy-3-methylbutyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[6-(cyclopropyloxymethyl)-9-(3-hydroxy-3-methylbutyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[6-(cyclopropyloxymethyl)-9-(3-hydroxy-3-methylbutyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is CC(C)(O)CCc1ccc2c(c1)c1cc(COC3CC3)ccc1c1[nH]c(-c3c(C#N)cccc3C#N)nc21.
What is the InChIKey of 2-[6-(cyclopropyloxymethyl)-9-(3-hydroxy-3-methylbutyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is NSXHLDQSHDDWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O2/c1-32(2,37)13-12-19-6-10-24-26(14-19)27-15-20(18-38-23-8-9-23)7-11-25(27)30-29(24)35-31(36-30)28-21(16-33)4-3-5-22(28)17-34/h3-7,10-11,14-15,23,37H,8-9,12-13,18H2,1-2H3,(H,35,36).
What are the key properties of 2-[6-(cyclopropyloxymethyl)-9-(3-hydroxy-3-methylbutyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
2-[6-(cyclopropyloxymethyl)-9-(3-hydroxy-3-methylbutyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 500.60 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclopropyloxymethyl)-9-(3-hydroxy-3-methylbutyl)-3H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 24826905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).