10-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]phenoxazine

C43H29N5O2 — CID 166052959

About 10-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]phenoxazine

10-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]phenoxazine (PubChem CID 166052959) has the molecular formula C43H29N5O2 and a molecular weight of 650.76 g/mol. Its IUPAC name is 10-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]phenoxazine.

Molecular Properties

• Compound Name: 10-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]phenoxazine
• PubChem CID: 166052959
• Molecular Formula: C43H29N5O2
• Molecular Weight: 650.76 g/mol
• Exact Mass: 650.25
• IUPAC Name: 10-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]phenoxazine
• SMILES: [2H]C([2H])([2H])[n+]1[c-]n(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(N6c7ccccc7Oc7ccccc76)ccn5)c4c3)c2)c2ccccc21
• InChI: InChI=1S/C43H29N5O2/c1-45-28-46(37-16-5-4-15-36(37)45)29-11-10-12-31(25-29)49-32-21-22-34-33-13-2-3-14-35(33)48(40(34)27-32)43-26-30(23-24-44-43)47-38-17-6-8-19-41(38)50-42-20-9-7-18-39(42)47/h2-27H,1H3/i1D3
• InChIKey: ZHWONAROJSZTCO-FIBGUPNXSA-N
• XLogP: 10.12
• TPSA: 48.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.76
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]phenoxazine?

The IUPAC name of 10-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]phenoxazine (CID 166052959) is 10-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]phenoxazine.

What is the SMILES notation for 10-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]phenoxazine?

The canonical SMILES for 10-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]phenoxazine is [2H]C([2H])([2H])[n+]1[c-]n(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(N6c7ccccc7Oc7ccccc76)ccn5)c4c3)c2)c2ccccc21.

What is the InChIKey of 10-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]phenoxazine?

The InChIKey is ZHWONAROJSZTCO-FIBGUPNXSA-N. The full InChI is InChI=1S/C43H29N5O2/c1-45-28-46(37-16-5-4-15-36(37)45)29-11-10-12-31(25-29)49-32-21-22-34-33-13-2-3-14-35(33)48(40(34)27-32)43-26-30(23-24-44-43)47-38-17-6-8-19-41(38)50-42-20-9-7-18-39(42)47/h2-27H,1H3/i1D3.

What are the key properties of 10-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]phenoxazine?

10-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]phenoxazine has a molecular weight of 650.76 g/mol, XLogP of 10.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-[2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]phenoxazine is sourced from PubChem (CID 166052959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).