9-(4-tert-butyl-2-pyridinyl)-2-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole

C70H52N4O — CID 171427040

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (PubChem CID 171427040) has the molecular formula C70H52N4O and a molecular weight of 988.35 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• PubChem CID: 171427040
• Molecular Formula: C70H52N4O
• Molecular Weight: 988.35 g/mol
• Exact Mass: 987.56
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)n(-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)[c-][n+]3-c2c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cccc2-c2c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C70H52N4O/c1-70(2,3)56-38-39-71-68(44-56)74-64-33-17-16-30-62(64)63-36-35-59(46-66(63)74)75-58-29-18-28-57(45-58)72-47-73(65-37-34-52(43-67(65)72)48-20-8-4-9-21-48)69-60(51-26-14-7-15-27-51)31-19-32-61(69)55-41-53(49-22-10-5-11-23-49)40-54(42-55)50-24-12-6-13-25-50/h4-46H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,20D,21D,22D,23D,24D,25D,26D,27D,40D,41D,42D
• InChIKey: NKSJOCSZWZAQBH-PYFQFAOWSA-N
• XLogP: 17.62
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.35
LogP ≤ 5	17.62
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 9-(4-tert-butyl-2-pyridinyl)-2-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (CID 171427040) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

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

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)n(-c2cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)[c-][n+]3-c2c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cccc2-c2c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The InChIKey is NKSJOCSZWZAQBH-PYFQFAOWSA-N. The full InChI is InChI=1S/C70H52N4O/c1-70(2,3)56-38-39-71-68(44-56)74-64-33-17-16-30-62(64)63-36-35-59(46-66(63)74)75-58-29-18-28-57(45-58)72-47-73(65-37-34-52(43-67(65)72)48-20-8-4-9-21-48)69-60(51-26-14-7-15-27-51)31-19-32-61(69)55-41-53(49-22-10-5-11-23-49)40-54(42-55)50-24-12-6-13-25-50/h4-46H,1-3H3/i4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,20D,21D,22D,23D,24D,25D,26D,27D,40D,41D,42D.

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole has a molecular weight of 988.35 g/mol, XLogP of 17.62, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is sourced from PubChem (CID 171427040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).