9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[4-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,3-dimethylcarbazole

C70H59N5O — CID 177128483

About 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[4-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,3-dimethylcarbazole

9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[4-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,3-dimethylcarbazole (PubChem CID 177128483) has the molecular formula C70H59N5O and a molecular weight of 996.34 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[4-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,3-dimethylcarbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[4-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,3-dimethylcarbazole
• PubChem CID: 177128483
• Molecular Formula: C70H59N5O
• Molecular Weight: 996.34 g/mol
• Exact Mass: 995.53
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[4-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,3-dimethylcarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-n3c4ccccc4c4ccccc43)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2CCCC[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(C)cc(C)c6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C70H59N5O/c1-47-39-48(2)69-62(40-47)59-35-34-55(45-67(59)75(69)68-41-51(36-37-71-68)70(3,4)5)76-54-26-20-25-52(42-54)73-46-72(65-32-16-17-33-66(65)73)38-19-18-27-56-60(49-21-8-6-9-22-49)43-53(44-61(56)50-23-10-7-11-24-50)74-63-30-14-12-28-57(63)58-29-13-15-31-64(58)74/h6-17,20-26,28-37,39-45H,18-19,27,38H2,1-5H3/i6D,7D,8D,9D,10D,11D,21D,22D,23D,24D
• InChIKey: OCHZIEPJEOTLOE-ZWSWPUFFSA-N
• XLogP: 17.37
• TPSA: 40.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.34
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-7-[3-[3-[4-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,3-dimethylcarbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[4-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,3-dimethylcarbazole (CID 177128483) is 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[4-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,3-dimethylcarbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[4-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,3-dimethylcarbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[4-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,3-dimethylcarbazole is [2H]c1c([2H])c([2H])c(-c2cc(-n3c4ccccc4c4ccccc43)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2CCCC[n+]2[c-]n(-c3cccc(Oc4ccc5c6cc(C)cc(C)c6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[4-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,3-dimethylcarbazole?

The InChIKey is OCHZIEPJEOTLOE-ZWSWPUFFSA-N. The full InChI is InChI=1S/C70H59N5O/c1-47-39-48(2)69-62(40-47)59-35-34-55(45-67(59)75(69)68-41-51(36-37-71-68)70(3,4)5)76-54-26-20-25-52(42-54)73-46-72(65-32-16-17-33-66(65)73)38-19-18-27-56-60(49-21-8-6-9-22-49)43-53(44-61(56)50-23-10-7-11-24-50)74-63-30-14-12-28-57(63)58-29-13-15-31-64(58)74/h6-17,20-26,28-37,39-45H,18-19,27,38H2,1-5H3/i6D,7D,8D,9D,10D,11D,21D,22D,23D,24D.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[4-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,3-dimethylcarbazole?

9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[4-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,3-dimethylcarbazole has a molecular weight of 996.34 g/mol, XLogP of 17.37, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-[4-[4-carbazol-9-yl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]butyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-1,3-dimethylcarbazole is sourced from PubChem (CID 177128483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).