3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,10,10-tetramethyl-1-[3-(6-phenyl-9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-2H-naphtho[2,3-f]benzimidazol-3-ium-2-ide

C66H50N4O — CID 165169325

About 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,10,10-tetramethyl-1-[3-(6-phenyl-9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-2H-naphtho[2,3-f]benzimidazol-3-ium-2-ide

3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,10,10-tetramethyl-1-[3-(6-phenyl-9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-2H-naphtho[2,3-f]benzimidazol-3-ium-2-ide (PubChem CID 165169325) has the molecular formula C66H50N4O and a molecular weight of 925.21 g/mol. Its IUPAC name is 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,10,10-tetramethyl-1-[3-(6-phenyl-9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-2H-naphtho[2,3-f]benzimidazol-3-ium-2-ide.

Molecular Properties

• Compound Name: 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,10,10-tetramethyl-1-[3-(6-phenyl-9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-2H-naphtho[2,3-f]benzimidazol-3-ium-2-ide
• PubChem CID: 165169325
• Molecular Formula: C66H50N4O
• Molecular Weight: 925.21 g/mol
• Exact Mass: 924.46
• IUPAC Name: 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,10,10-tetramethyl-1-[3-(6-phenyl-9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-2H-naphtho[2,3-f]benzimidazol-3-ium-2-ide
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6ccccn6)c5c4)c3)c3cc4c(cc32)C(C)(C)c2ccccc2C4(C)C)c([2H])c1[2H]
• InChI: InChI=1S/C66H50N4O/c1-65(2)55-30-14-15-31-56(55)66(3,4)58-42-62-61(41-57(58)65)68(43-69(62)64-51(45-22-10-6-11-23-45)28-19-29-52(64)46-24-12-7-13-25-46)48-26-18-27-49(39-48)71-50-34-35-53-54-38-47(44-20-8-5-9-21-44)33-36-59(54)70(60(53)40-50)63-32-16-17-37-67-63/h5-42H,1-4H3/i6D,7D,10D,11D,12D,13D,22D,23D,24D,25D
• InChIKey: XHEGOSDWCIQYHC-XLQJBHOMSA-N
• XLogP: 15.96
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.21
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,10,10-tetramethyl-1-[3-(6-phenyl-9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-2H-naphtho[2,3-f]benzimidazol-3-ium-2-ide?

The IUPAC name of 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,10,10-tetramethyl-1-[3-(6-phenyl-9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-2H-naphtho[2,3-f]benzimidazol-3-ium-2-ide (CID 165169325) is 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,10,10-tetramethyl-1-[3-(6-phenyl-9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-2H-naphtho[2,3-f]benzimidazol-3-ium-2-ide.

What is the SMILES notation for 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,10,10-tetramethyl-1-[3-(6-phenyl-9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-2H-naphtho[2,3-f]benzimidazol-3-ium-2-ide?

The canonical SMILES for 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,10,10-tetramethyl-1-[3-(6-phenyl-9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-2H-naphtho[2,3-f]benzimidazol-3-ium-2-ide is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(-c7ccccc7)ccc6n(-c6ccccn6)c5c4)c3)c3cc4c(cc32)C(C)(C)c2ccccc2C4(C)C)c([2H])c1[2H].

What is the InChIKey of 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,10,10-tetramethyl-1-[3-(6-phenyl-9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-2H-naphtho[2,3-f]benzimidazol-3-ium-2-ide?

The InChIKey is XHEGOSDWCIQYHC-XLQJBHOMSA-N. The full InChI is InChI=1S/C66H50N4O/c1-65(2)55-30-14-15-31-56(55)66(3,4)58-42-62-61(41-57(58)65)68(43-69(62)64-51(45-22-10-6-11-23-45)28-19-29-52(64)46-24-12-7-13-25-46)48-26-18-27-49(39-48)71-50-34-35-53-54-38-47(44-20-8-5-9-21-44)33-36-59(54)70(60(53)40-50)63-32-16-17-37-67-63/h5-42H,1-4H3/i6D,7D,10D,11D,12D,13D,22D,23D,24D,25D.

What are the key properties of 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,10,10-tetramethyl-1-[3-(6-phenyl-9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-2H-naphtho[2,3-f]benzimidazol-3-ium-2-ide?

3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,10,10-tetramethyl-1-[3-(6-phenyl-9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-2H-naphtho[2,3-f]benzimidazol-3-ium-2-ide has a molecular weight of 925.21 g/mol, XLogP of 15.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,10,10-tetramethyl-1-[3-(6-phenyl-9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-2H-naphtho[2,3-f]benzimidazol-3-ium-2-ide is sourced from PubChem (CID 165169325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).