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

C30H14ClN5 — CID 11698651

IUPAC2-[6-chloro-9-(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3cc(C#Cc4cccnc4)ccc3c2[nH]1
InChIInChI=1S/C30H14ClN5/c31-22-9-11-24-26(14-22)25-13-18(6-7-19-3-2-12-34-17-19)8-10-23(25)28-29(24)36-30(35-28)27-20(15-32)4-1-5-21(27)16-33/h1-5,8-14,17H,(H,35,36)
InChIKeyNTQHKIXOPZVMOR-UHFFFAOYSA-N
MW479.93 g/mol
LogP6.73
Rot. Bonds1

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

2-[6-chloro-9-(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 11698651) has the molecular formula C30H14ClN5 and a molecular weight of 479.93 g/mol. Its IUPAC name is 2-[6-chloro-9-(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[6-chloro-9-(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
PubChem CID11698651
Molecular FormulaC30H14ClN5
Molecular Weight479.93 g/mol
Exact Mass479.09
IUPAC Name2-[6-chloro-9-(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3cc(C#Cc4cccnc4)ccc3c2[nH]1
InChIInChI=1S/C30H14ClN5/c31-22-9-11-24-26(14-22)25-13-18(6-7-19-3-2-12-34-17-19)8-10-23(25)28-29(24)36-30(35-28)27-20(15-32)4-1-5-21(27)16-33/h1-5,8-14,17H,(H,35,36)
InChIKeyNTQHKIXOPZVMOR-UHFFFAOYSA-N
XLogP6.73
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.93
LogP ≤ 56.73
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-(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[6-chloro-9-(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile (CID 11698651) is 2-[6-chloro-9-(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[6-chloro-9-(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[6-chloro-9-(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3cc(C#Cc4cccnc4)ccc3c2[nH]1.
What is the InChIKey of 2-[6-chloro-9-(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is NTQHKIXOPZVMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14ClN5/c31-22-9-11-24-26(14-22)25-13-18(6-7-19-3-2-12-34-17-19)8-10-23(25)28-29(24)36-30(35-28)27-20(15-32)4-1-5-21(27)16-33/h1-5,8-14,17H,(H,35,36).
What are the key properties of 2-[6-chloro-9-(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile?
2-[6-chloro-9-(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 479.93 g/mol, XLogP of 6.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-9-(2-pyridin-3-ylethynyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 11698651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).