9-(1H-pyrazol-5-yl)-9-[3-(3,4,5-trimethylimidazole-1,3-diium-1-yl)phenyl]indeno[2,1-b]pyridine

C27H23N5+2 — CID 176537328

IUPAC9-(1H-pyrazol-5-yl)-9-[3-(3,4,5-trimethylimidazole-1,3-diium-1-yl)phenyl]indeno[2,1-b]pyridine
SMILESCC1=C(C)[N+](c2cccc(C3(c4ccn[nH]4)c4ccccc4-c4cccnc43)c2)=C=[N+]1C
InChIInChI=1S/C27H23N5/c1-18-19(2)32(17-31(18)3)21-9-6-8-20(16-21)27(25-13-15-29-30-25)24-12-5-4-10-22(24)23-11-7-14-28-26(23)27/h4-16H,1-3H3,(H,29,30)/q+2
InChIKeyBYSZBEGPLQMHRD-UHFFFAOYSA-N
MW417.52 g/mol
LogP4.89
Rot. Bonds3

About 9-(1H-pyrazol-5-yl)-9-[3-(3,4,5-trimethylimidazole-1,3-diium-1-yl)phenyl]indeno[2,1-b]pyridine

9-(1H-pyrazol-5-yl)-9-[3-(3,4,5-trimethylimidazole-1,3-diium-1-yl)phenyl]indeno[2,1-b]pyridine (PubChem CID 176537328) has the molecular formula C27H23N5+2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 9-(1H-pyrazol-5-yl)-9-[3-(3,4,5-trimethylimidazole-1,3-diium-1-yl)phenyl]indeno[2,1-b]pyridine.

Molecular Properties

Compound Name9-(1H-pyrazol-5-yl)-9-[3-(3,4,5-trimethylimidazole-1,3-diium-1-yl)phenyl]indeno[2,1-b]pyridine
PubChem CID176537328
Molecular FormulaC27H23N5+2
Molecular Weight417.52 g/mol
Exact Mass417.19
IUPAC Name9-(1H-pyrazol-5-yl)-9-[3-(3,4,5-trimethylimidazole-1,3-diium-1-yl)phenyl]indeno[2,1-b]pyridine
SMILESCC1=C(C)[N+](c2cccc(C3(c4ccn[nH]4)c4ccccc4-c4cccnc43)c2)=C=[N+]1C
InChIInChI=1S/C27H23N5/c1-18-19(2)32(17-31(18)3)21-9-6-8-20(16-21)27(25-13-15-29-30-25)24-12-5-4-10-22(24)23-11-7-14-28-26(23)27/h4-16H,1-3H3,(H,29,30)/q+2
InChIKeyBYSZBEGPLQMHRD-UHFFFAOYSA-N
XLogP4.89
TPSA47.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-(1H-pyrazol-5-yl)-9-[3-(3,4,5-trimethylimidazole-1,3-diium-1-yl)phenyl]indeno[2,1-c]pyridine
CID 176537331
8-[3-(3-methylbenzimidazole-1,3-diium-1-yl)phenyl]-8-(1H-pyrazol-5-yl)-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 176537332
9-[3-(3-methyl-2H-imidazol-1-yl)phenyl]-9-(1H-pyrazol-5-yl)indeno[2,1-b]pyridine
CID 155609606
9-(1H-pyrazol-5-yl)-9-[3-[9-(3,4,5-trimethylimidazole-1,3-diium-1-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine
CID 176537359
9-(3-methylimidazole-1,3-diium-1-yl)-9-[3-[9-(1H-pyrazol-5-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine
CID 176537336
spiro[fluorene-9,9'-indeno[2,1-b]pyridine]
CID 129265256
3-[3-[9-(1H-pyrazol-5-yl)fluoren-9-yl]phenyl]imidazo[4,5-b]pyridine
CID 155105061
1-methyl-3-[3-[9-(1H-pyrazol-5-yl)fluoren-9-yl]phenyl]-2H-imidazo[4,5-b]pyridine
CID 155609581
3-[9-[3-[9-(1H-pyrazol-5-yl)fluoren-9-yl]phenyl]fluoren-9-yl]imidazo[4,5-b]pyridine
CID 155609655
1-[9-[3-[9-(1H-pyrazol-5-yl)fluoren-9-yl]phenyl]fluoren-9-yl]imidazol-1-ium
CID 176537326
1,4,5-trimethyl-3-[9-[3-[9-(1H-pyrazol-5-yl)fluoren-9-yl]phenyl]fluoren-9-yl]-2H-imidazole
CID 155609501
9-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)-9-[3-[9-(1H-pyrazol-5-yl)indeno[2,1-c]pyridin-9-yl]phenyl]indeno[2,1-c]pyridine
CID 155609553

Frequently Asked Questions

What is the IUPAC name of 9-(1H-pyrazol-5-yl)-9-[3-(3,4,5-trimethylimidazole-1,3-diium-1-yl)phenyl]indeno[2,1-b]pyridine?
The IUPAC name of 9-(1H-pyrazol-5-yl)-9-[3-(3,4,5-trimethylimidazole-1,3-diium-1-yl)phenyl]indeno[2,1-b]pyridine (CID 176537328) is 9-(1H-pyrazol-5-yl)-9-[3-(3,4,5-trimethylimidazole-1,3-diium-1-yl)phenyl]indeno[2,1-b]pyridine.
What is the SMILES notation for 9-(1H-pyrazol-5-yl)-9-[3-(3,4,5-trimethylimidazole-1,3-diium-1-yl)phenyl]indeno[2,1-b]pyridine?
The canonical SMILES for 9-(1H-pyrazol-5-yl)-9-[3-(3,4,5-trimethylimidazole-1,3-diium-1-yl)phenyl]indeno[2,1-b]pyridine is CC1=C(C)[N+](c2cccc(C3(c4ccn[nH]4)c4ccccc4-c4cccnc43)c2)=C=[N+]1C.
What is the InChIKey of 9-(1H-pyrazol-5-yl)-9-[3-(3,4,5-trimethylimidazole-1,3-diium-1-yl)phenyl]indeno[2,1-b]pyridine?
The InChIKey is BYSZBEGPLQMHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5/c1-18-19(2)32(17-31(18)3)21-9-6-8-20(16-21)27(25-13-15-29-30-25)24-12-5-4-10-22(24)23-11-7-14-28-26(23)27/h4-16H,1-3H3,(H,29,30)/q+2.
What are the key properties of 9-(1H-pyrazol-5-yl)-9-[3-(3,4,5-trimethylimidazole-1,3-diium-1-yl)phenyl]indeno[2,1-b]pyridine?
9-(1H-pyrazol-5-yl)-9-[3-(3,4,5-trimethylimidazole-1,3-diium-1-yl)phenyl]indeno[2,1-b]pyridine has a molecular weight of 417.52 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1H-pyrazol-5-yl)-9-[3-(3,4,5-trimethylimidazole-1,3-diium-1-yl)phenyl]indeno[2,1-b]pyridine is sourced from PubChem (CID 176537328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).