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

C28H20N6+2 — CID 176537332

IUPAC8-[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
SMILESC[N+]1=C=[N+](c2cccc(C3(c4ccn[nH]4)c4ncccc4-c4cccnc43)c2)c2ccccc21
InChIInChI=1S/C28H20N6/c1-33-18-34(24-12-3-2-11-23(24)33)20-8-4-7-19(17-20)28(25-13-16-31-32-25)26-21(9-5-14-29-26)22-10-6-15-30-27(22)28/h2-17H,1H3,(H,31,32)/q+2
InChIKeyQVQHMQICFFLPDC-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.86
Rot. Bonds3

About 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

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 (PubChem CID 176537332) has the molecular formula C28H20N6+2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID176537332
Molecular FormulaC28H20N6+2
Molecular Weight440.51 g/mol
Exact Mass440.17
IUPAC Name8-[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
SMILESC[N+]1=C=[N+](c2cccc(C3(c4ccn[nH]4)c4ncccc4-c4cccnc43)c2)c2ccccc21
InChIInChI=1S/C28H20N6/c1-33-18-34(24-12-3-2-11-23(24)33)20-8-4-7-19(17-20)28(25-13-16-31-32-25)26-21(9-5-14-29-26)22-10-6-15-30-27(22)28/h2-17H,1H3,(H,31,32)/q+2
InChIKeyQVQHMQICFFLPDC-UHFFFAOYSA-N
XLogP4.86
TPSA60.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-b]pyridine
CID 176537328
9-(1H-pyrazol-5-yl)-9-[3-(3,4,5-trimethylimidazole-1,3-diium-1-yl)phenyl]indeno[2,1-c]pyridine
CID 176537331
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
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
spiro[fluorene-9,9'-indeno[2,1-b]pyridine]
CID 129265256
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[N+]1=C=[N+](c2cccc(C3(c4ccn[nH]4)c4ncccc4-c4cccnc43)c2)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is QVQHMQICFFLPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6/c1-33-18-34(24-12-3-2-11-23(24)33)20-8-4-7-19(17-20)28(25-13-16-31-32-25)26-21(9-5-14-29-26)22-10-6-15-30-27(22)28/h2-17H,1H3,(H,31,32)/q+2.
What are the key properties of 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?
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 has a molecular weight of 440.51 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176537332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).