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

C27H15ClN4O — CID 11590429

IUPAC2-[6-chloro-9-(3-methoxyprop-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESCOCC#Cc1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIInChI=1S/C27H15ClN4O/c1-33-11-3-4-16-7-9-20-22(12-16)23-13-19(28)8-10-21(23)26-25(20)31-27(32-26)24-17(14-29)5-2-6-18(24)15-30/h2,5-10,12-13H,11H2,1H3,(H,31,32)
InChIKeyFGSPKYRBKVYTMC-UHFFFAOYSA-N
MW446.90 g/mol
LogP5.93
Rot. Bonds2

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

2-[6-chloro-9-(3-methoxyprop-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 11590429) has the molecular formula C27H15ClN4O and a molecular weight of 446.90 g/mol. Its IUPAC name is 2-[6-chloro-9-(3-methoxyprop-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[6-chloro-9-(3-methoxyprop-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
PubChem CID11590429
Molecular FormulaC27H15ClN4O
Molecular Weight446.90 g/mol
Exact Mass446.09
IUPAC Name2-[6-chloro-9-(3-methoxyprop-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESCOCC#Cc1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIInChI=1S/C27H15ClN4O/c1-33-11-3-4-16-7-9-20-22(12-16)23-13-19(28)8-10-21(23)26-25(20)31-27(32-26)24-17(14-29)5-2-6-18(24)15-30/h2,5-10,12-13H,11H2,1H3,(H,31,32)
InChIKeyFGSPKYRBKVYTMC-UHFFFAOYSA-N
XLogP5.93
TPSA85.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.90
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-9-(3-methoxyprop-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[6-chloro-9-(3-methoxyprop-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (CID 11590429) is 2-[6-chloro-9-(3-methoxyprop-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[6-chloro-9-(3-methoxyprop-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[6-chloro-9-(3-methoxyprop-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is COCC#Cc1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21.
What is the InChIKey of 2-[6-chloro-9-(3-methoxyprop-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is FGSPKYRBKVYTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15ClN4O/c1-33-11-3-4-16-7-9-20-22(12-16)23-13-19(28)8-10-21(23)26-25(20)31-27(32-26)24-17(14-29)5-2-6-18(24)15-30/h2,5-10,12-13H,11H2,1H3,(H,31,32).
What are the key properties of 2-[6-chloro-9-(3-methoxyprop-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
2-[6-chloro-9-(3-methoxyprop-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 446.90 g/mol, XLogP of 5.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-9-(3-methoxyprop-1-ynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 11590429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).