2-[[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4,4,6a,9,9-pentamethyl-5,6,7,8-tetrahydrophenalen-1-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C64H60N4O — CID 177102179

About 2-[[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4,4,6a,9,9-pentamethyl-5,6,7,8-tetrahydrophenalen-1-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4,4,6a,9,9-pentamethyl-5,6,7,8-tetrahydrophenalen-1-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 177102179) has the molecular formula C64H60N4O and a molecular weight of 911.27 g/mol. Its IUPAC name is 2-[[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4,4,6a,9,9-pentamethyl-5,6,7,8-tetrahydrophenalen-1-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4,4,6a,9,9-pentamethyl-5,6,7,8-tetrahydrophenalen-1-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 177102179
• Molecular Formula: C64H60N4O
• Molecular Weight: 911.27 g/mol
• Exact Mass: 910.54
• IUPAC Name: 2-[[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4,4,6a,9,9-pentamethyl-5,6,7,8-tetrahydrophenalen-1-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c4c5c3C(C)(C)CCC5(C)CCC4(C)C)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C64H60N4O/c1-61(2,3)44-32-37-65-56(38-44)68-50-27-16-15-24-48(50)49-31-30-45(39-53(49)68)69-55-40-54(57-59-58(55)63(6,7)34-36-64(59,8)35-33-62(57,4)5)66-41-67(52-29-18-17-28-51(52)66)60-46(42-20-11-9-12-21-42)25-19-26-47(60)43-22-13-10-14-23-43/h9-32,37-40H,33-36H2,1-8H3/i9D,10D,11D,12D,13D,14D,20D,21D,22D,23D
• InChIKey: LDASDDDROYYOAN-VCLDCLEESA-N
• XLogP: 16.02
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.27
LogP ≤ 5	16.02
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 2-[[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4,4,6a,9,9-pentamethyl-5,6,7,8-tetrahydrophenalen-1-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4,4,6a,9,9-pentamethyl-5,6,7,8-tetrahydrophenalen-1-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 177102179) is 2-[[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4,4,6a,9,9-pentamethyl-5,6,7,8-tetrahydrophenalen-1-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4,4,6a,9,9-pentamethyl-5,6,7,8-tetrahydrophenalen-1-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4,4,6a,9,9-pentamethyl-5,6,7,8-tetrahydrophenalen-1-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c4c5c3C(C)(C)CCC5(C)CCC4(C)C)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 2-[[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4,4,6a,9,9-pentamethyl-5,6,7,8-tetrahydrophenalen-1-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is LDASDDDROYYOAN-VCLDCLEESA-N. The full InChI is InChI=1S/C64H60N4O/c1-61(2,3)44-32-37-65-56(38-44)68-50-27-16-15-24-48(50)49-31-30-45(39-53(49)68)69-55-40-54(57-59-58(55)63(6,7)34-36-64(59,8)35-33-62(57,4)5)66-41-67(52-29-18-17-28-51(52)66)60-46(42-20-11-9-12-21-42)25-19-26-47(60)43-22-13-10-14-23-43/h9-32,37-40H,33-36H2,1-8H3/i9D,10D,11D,12D,13D,14D,20D,21D,22D,23D.

What are the key properties of 2-[[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4,4,6a,9,9-pentamethyl-5,6,7,8-tetrahydrophenalen-1-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4,4,6a,9,9-pentamethyl-5,6,7,8-tetrahydrophenalen-1-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 911.27 g/mol, XLogP of 16.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-4,4,6a,9,9-pentamethyl-5,6,7,8-tetrahydrophenalen-1-yl]oxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 177102179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).