1-(2,6-diphenylphenyl)-3-[3-(9-pyrimidin-2-ylcarbazol-2-yl)oxyphenyl]benzo[e]benzimidazole-1,3-diium

C51H33N5O+2 — CID 164731912

About 1-(2,6-diphenylphenyl)-3-[3-(9-pyrimidin-2-ylcarbazol-2-yl)oxyphenyl]benzo[e]benzimidazole-1,3-diium

1-(2,6-diphenylphenyl)-3-[3-(9-pyrimidin-2-ylcarbazol-2-yl)oxyphenyl]benzo[e]benzimidazole-1,3-diium (PubChem CID 164731912) has the molecular formula C51H33N5O+2 and a molecular weight of 731.86 g/mol. Its IUPAC name is 1-(2,6-diphenylphenyl)-3-[3-(9-pyrimidin-2-ylcarbazol-2-yl)oxyphenyl]benzo[e]benzimidazole-1,3-diium.

Molecular Properties

• Compound Name: 1-(2,6-diphenylphenyl)-3-[3-(9-pyrimidin-2-ylcarbazol-2-yl)oxyphenyl]benzo[e]benzimidazole-1,3-diium
• PubChem CID: 164731912
• Molecular Formula: C51H33N5O+2
• Molecular Weight: 731.86 g/mol
• Exact Mass: 731.27
• IUPAC Name: 1-(2,6-diphenylphenyl)-3-[3-(9-pyrimidin-2-ylcarbazol-2-yl)oxyphenyl]benzo[e]benzimidazole-1,3-diium
• SMILES: C1=[N+](c2cccc(Oc3ccc4c5ccccc5n(-c5ncccn5)c4c3)c2)c2ccc3ccccc3c2[N+]=1c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C51H33N5O/c1-3-14-35(15-4-1)41-23-12-24-42(36-16-5-2-6-17-36)49(41)55-34-54(47-29-26-37-18-7-8-21-43(37)50(47)55)38-19-11-20-39(32-38)57-40-27-28-45-44-22-9-10-25-46(44)56(48(45)33-40)51-52-30-13-31-53-51/h1-33H/q+2
• InChIKey: FFTSXFWOZGGGHP-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 45.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.86
LogP ≤ 5	12.71
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 1-(2,6-diphenylphenyl)-3-[3-(9-pyrimidin-2-ylcarbazol-2-yl)oxyphenyl]benzo[e]benzimidazole-1,3-diium?

The IUPAC name of 1-(2,6-diphenylphenyl)-3-[3-(9-pyrimidin-2-ylcarbazol-2-yl)oxyphenyl]benzo[e]benzimidazole-1,3-diium (CID 164731912) is 1-(2,6-diphenylphenyl)-3-[3-(9-pyrimidin-2-ylcarbazol-2-yl)oxyphenyl]benzo[e]benzimidazole-1,3-diium.

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

The canonical SMILES for 1-(2,6-diphenylphenyl)-3-[3-(9-pyrimidin-2-ylcarbazol-2-yl)oxyphenyl]benzo[e]benzimidazole-1,3-diium is C1=[N+](c2cccc(Oc3ccc4c5ccccc5n(-c5ncccn5)c4c3)c2)c2ccc3ccccc3c2[N+]=1c1c(-c2ccccc2)cccc1-c1ccccc1.

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

The InChIKey is FFTSXFWOZGGGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N5O/c1-3-14-35(15-4-1)41-23-12-24-42(36-16-5-2-6-17-36)49(41)55-34-54(47-29-26-37-18-7-8-21-43(37)50(47)55)38-19-11-20-39(32-38)57-40-27-28-45-44-22-9-10-25-46(44)56(48(45)33-40)51-52-30-13-31-53-51/h1-33H/q+2.

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

1-(2,6-diphenylphenyl)-3-[3-(9-pyrimidin-2-ylcarbazol-2-yl)oxyphenyl]benzo[e]benzimidazole-1,3-diium has a molecular weight of 731.86 g/mol, XLogP of 12.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-diphenylphenyl)-3-[3-(9-pyrimidin-2-ylcarbazol-2-yl)oxyphenyl]benzo[e]benzimidazole-1,3-diium is sourced from PubChem (CID 164731912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).