2-[3-[3-(3-tert-butyl-2-phenyltetraphenylen-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C68H54N4O — CID 176596470

About 2-[3-[3-(3-tert-butyl-2-phenyltetraphenylen-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[3-(3-tert-butyl-2-phenyltetraphenylen-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 176596470) has the molecular formula C68H54N4O and a molecular weight of 943.21 g/mol. Its IUPAC name is 2-[3-[3-(3-tert-butyl-2-phenyltetraphenylen-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-(3-tert-butyl-2-phenyltetraphenylen-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 176596470
• Molecular Formula: C68H54N4O
• Molecular Weight: 943.21 g/mol
• Exact Mass: 942.43
• IUPAC Name: 2-[3-[3-(3-tert-butyl-2-phenyltetraphenylen-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c7c(cc(C(C)(C)C)c6-c6ccccc6)-c6ccccc6-c6ccccc6-c6ccccc6-7)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C68H54N4O/c1-67(2,3)45-37-38-69-63(39-45)72-59-32-17-16-30-54(59)55-36-35-48(41-62(55)72)73-47-24-20-23-46(40-47)70-43-71(61-34-19-18-33-60(61)70)66-64(44-21-8-7-9-22-44)58(68(4,5)6)42-57-53-29-13-12-27-51(53)49-25-10-11-26-50(49)52-28-14-15-31-56(52)65(57)66/h7-42H,1-6H3/b51-49-,52-50-,57-53-,65-56+
• InChIKey: REDJLABRLFBLKZ-LBWPEMTESA-N
• XLogP: 17.24
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.21
LogP ≤ 5	17.24
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-(3-tert-butyl-2-phenyltetraphenylen-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-(3-tert-butyl-2-phenyltetraphenylen-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 176596470) is 2-[3-[3-(3-tert-butyl-2-phenyltetraphenylen-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

What is the SMILES notation for 2-[3-[3-(3-tert-butyl-2-phenyltetraphenylen-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3-(3-tert-butyl-2-phenyltetraphenylen-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c7c(cc(C(C)(C)C)c6-c6ccccc6)-c6ccccc6-c6ccccc6-c6ccccc6-7)c6ccccc65)c4)cc32)c1.

What is the InChIKey of 2-[3-[3-(3-tert-butyl-2-phenyltetraphenylen-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is REDJLABRLFBLKZ-LBWPEMTESA-N. The full InChI is InChI=1S/C68H54N4O/c1-67(2,3)45-37-38-69-63(39-45)72-59-32-17-16-30-54(59)55-36-35-48(41-62(55)72)73-47-24-20-23-46(40-47)70-43-71(61-34-19-18-33-60(61)70)66-64(44-21-8-7-9-22-44)58(68(4,5)6)42-57-53-29-13-12-27-51(53)49-25-10-11-26-50(49)52-28-14-15-31-56(52)65(57)66/h7-42H,1-6H3/b51-49-,52-50-,57-53-,65-56+.

What are the key properties of 2-[3-[3-(3-tert-butyl-2-phenyltetraphenylen-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-[3-(3-tert-butyl-2-phenyltetraphenylen-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 943.21 g/mol, XLogP of 17.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3-tert-butyl-2-phenyltetraphenylen-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 176596470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).