2-[3-[1-(2,6-dimethylphenyl)-4H-imidazol-1-ium-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole

C35H26N5O+ — CID 167399361

IUPAC2-[3-[1-(2,6-dimethylphenyl)-4H-imidazol-1-ium-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
SMILES[C-]#[N+]c1cc(Oc2ccc3c4ccccc4n(-c4ccccn4)c3c2)cc(C2C=[N+](c3c(C)cccc3C)C=N2)c1
InChIInChI=1S/C35H26N5O/c1-23-9-8-10-24(2)35(23)39-21-31(38-22-39)25-17-26(36-3)19-28(18-25)41-27-14-15-30-29-11-4-5-12-32(29)40(33(30)20-27)34-13-6-7-16-37-34/h4-22,31H,1-2H3/q+1
InChIKeyPUFSYIMIQUJNEE-UHFFFAOYSA-N
MW532.63 g/mol
LogP8.64
Rot. Bonds5

About 2-[3-[1-(2,6-dimethylphenyl)-4H-imidazol-1-ium-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole

2-[3-[1-(2,6-dimethylphenyl)-4H-imidazol-1-ium-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 167399361) has the molecular formula C35H26N5O+ and a molecular weight of 532.63 g/mol. Its IUPAC name is 2-[3-[1-(2,6-dimethylphenyl)-4H-imidazol-1-ium-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole.

Molecular Properties

Compound Name2-[3-[1-(2,6-dimethylphenyl)-4H-imidazol-1-ium-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
PubChem CID167399361
Molecular FormulaC35H26N5O+
Molecular Weight532.63 g/mol
Exact Mass532.21
IUPAC Name2-[3-[1-(2,6-dimethylphenyl)-4H-imidazol-1-ium-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
SMILES[C-]#[N+]c1cc(Oc2ccc3c4ccccc4n(-c4ccccn4)c3c2)cc(C2C=[N+](c3c(C)cccc3C)C=N2)c1
InChIInChI=1S/C35H26N5O/c1-23-9-8-10-24(2)35(23)39-21-31(38-22-39)25-17-26(36-3)19-28(18-25)41-27-14-15-30-29-11-4-5-12-32(29)40(33(30)20-27)34-13-6-7-16-37-34/h4-22,31H,1-2H3/q+1
InChIKeyPUFSYIMIQUJNEE-UHFFFAOYSA-N
XLogP8.64
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
CID 155622974
2-[3-[4-(2,6-diphenylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
CID 155635916
2-(2,6-dimethylphenyl)-7-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
CID 155636022
2-[3-isocyano-5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 155635930
2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-yl)phenoxy]-6-methyl-9-pyridin-2-ylcarbazole
CID 155636164
9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile
CID 140906288
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
2-[3-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 170513445
2-(3-indazol-2-ylphenoxy)-9-pyridin-2-ylcarbazole
CID 140730409
3-(2,6-dimethylphenyl)-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 140948574
10,11-diisocyano-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 140950185
2-[3-(3-phenyl-2H-imidazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 160515373

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2,6-dimethylphenyl)-4H-imidazol-1-ium-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole?
The IUPAC name of 2-[3-[1-(2,6-dimethylphenyl)-4H-imidazol-1-ium-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole (CID 167399361) is 2-[3-[1-(2,6-dimethylphenyl)-4H-imidazol-1-ium-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole.
What is the SMILES notation for 2-[3-[1-(2,6-dimethylphenyl)-4H-imidazol-1-ium-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole?
The canonical SMILES for 2-[3-[1-(2,6-dimethylphenyl)-4H-imidazol-1-ium-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole is [C-]#[N+]c1cc(Oc2ccc3c4ccccc4n(-c4ccccn4)c3c2)cc(C2C=[N+](c3c(C)cccc3C)C=N2)c1.
What is the InChIKey of 2-[3-[1-(2,6-dimethylphenyl)-4H-imidazol-1-ium-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole?
The InChIKey is PUFSYIMIQUJNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N5O/c1-23-9-8-10-24(2)35(23)39-21-31(38-22-39)25-17-26(36-3)19-28(18-25)41-27-14-15-30-29-11-4-5-12-32(29)40(33(30)20-27)34-13-6-7-16-37-34/h4-22,31H,1-2H3/q+1.
What are the key properties of 2-[3-[1-(2,6-dimethylphenyl)-4H-imidazol-1-ium-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole?
2-[3-[1-(2,6-dimethylphenyl)-4H-imidazol-1-ium-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 532.63 g/mol, XLogP of 8.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2,6-dimethylphenyl)-4H-imidazol-1-ium-4-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 167399361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).