3-[3-[9-(4-carbazol-9-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium

C64H41N5O+2 — CID 164731541

About 3-[3-[9-(4-carbazol-9-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium

3-[3-[9-(4-carbazol-9-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium (PubChem CID 164731541) has the molecular formula C64H41N5O+2 and a molecular weight of 896.07 g/mol. Its IUPAC name is 3-[3-[9-(4-carbazol-9-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium.

Molecular Properties

• Compound Name: 3-[3-[9-(4-carbazol-9-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium
• PubChem CID: 164731541
• Molecular Formula: C64H41N5O+2
• Molecular Weight: 896.07 g/mol
• Exact Mass: 895.33
• IUPAC Name: 3-[3-[9-(4-carbazol-9-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium
• SMILES: C1=[N+](c2cccc(Oc3ccc4c5ccccc5n(-c5cc(-n6c7ccccc7c7ccccc76)ccn5)c4c3)c2)c2ccc3ccccc3c2[N+]=1c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C64H41N5O/c1-3-17-43(18-4-1)50-28-16-29-51(44-19-5-2-6-20-44)63(50)67-42-66(60-36-33-45-21-7-8-24-52(45)64(60)67)46-22-15-23-48(39-46)70-49-34-35-56-55-27-11-14-32-59(55)69(61(56)41-49)62-40-47(37-38-65-62)68-57-30-12-9-25-53(57)54-26-10-13-31-58(54)68/h1-41H/q+2
• InChIKey: KPZVTINXMKTBDU-UHFFFAOYSA-N
• XLogP: 16.41
• TPSA: 38.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.07
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[9-(4-carbazol-9-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium?

The IUPAC name of 3-[3-[9-(4-carbazol-9-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium (CID 164731541) is 3-[3-[9-(4-carbazol-9-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium.

What is the SMILES notation for 3-[3-[9-(4-carbazol-9-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium?

The canonical SMILES for 3-[3-[9-(4-carbazol-9-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium is C1=[N+](c2cccc(Oc3ccc4c5ccccc5n(-c5cc(-n6c7ccccc7c7ccccc76)ccn5)c4c3)c2)c2ccc3ccccc3c2[N+]=1c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 3-[3-[9-(4-carbazol-9-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium?

The InChIKey is KPZVTINXMKTBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41N5O/c1-3-17-43(18-4-1)50-28-16-29-51(44-19-5-2-6-20-44)63(50)67-42-66(60-36-33-45-21-7-8-24-52(45)64(60)67)46-22-15-23-48(39-46)70-49-34-35-56-55-27-11-14-32-59(55)69(61(56)41-49)62-40-47(37-38-65-62)68-57-30-12-9-25-53(57)54-26-10-13-31-58(54)68/h1-41H/q+2.

What are the key properties of 3-[3-[9-(4-carbazol-9-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium?

3-[3-[9-(4-carbazol-9-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium has a molecular weight of 896.07 g/mol, XLogP of 16.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[9-(4-carbazol-9-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-1-(2,6-diphenylphenyl)benzo[e]benzimidazole-1,3-diium is sourced from PubChem (CID 164731541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).