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

C72H61N5O — CID 165161552

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(1-deuterio-4,4-dimethylcyclohexyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole (PubChem CID 165161552) has the molecular formula C72H61N5O and a molecular weight of 1023.38 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(1-deuterio-4,4-dimethylcyclohexyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(1-deuterio-4,4-dimethylcyclohexyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole
• PubChem CID: 165161552
• Molecular Formula: C72H61N5O
• Molecular Weight: 1023.38 g/mol
• Exact Mass: 1022.56
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(1-deuterio-4,4-dimethylcyclohexyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole
• 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(-n7c8ccccc8c8ccccc87)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(C4([2H])CCC(C)(C)CC4)ccc32)c([2H])c1[2H]
• InChI: InChI=1S/C72H61N5O/c1-71(2,3)52-38-41-73-69(43-52)77-65-35-31-54(76-63-28-14-12-24-59(63)60-25-13-15-29-64(60)76)45-62(65)61-33-32-56(46-67(61)77)78-55-23-16-22-53(44-55)74-47-75(66-34-30-51(42-68(66)74)48-36-39-72(4,5)40-37-48)70-57(49-18-8-6-9-19-49)26-17-27-58(70)50-20-10-7-11-21-50/h6-35,38,41-46,48H,36-37,39-40H2,1-5H3/i6D,7D,8D,9D,10D,11D,18D,19D,20D,21D,48D
• InChIKey: NGSAOTNQDDGAOW-JDJLWEKCSA-N
• XLogP: 18.40
• TPSA: 40.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.38
LogP ≤ 5	18.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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]-6-(1-deuterio-4,4-dimethylcyclohexyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(1-deuterio-4,4-dimethylcyclohexyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole (CID 165161552) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(1-deuterio-4,4-dimethylcyclohexyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole.

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

The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(1-deuterio-4,4-dimethylcyclohexyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole 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(-n7c8ccccc8c8ccccc87)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(C4([2H])CCC(C)(C)CC4)ccc32)c([2H])c1[2H].

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

The InChIKey is NGSAOTNQDDGAOW-JDJLWEKCSA-N. The full InChI is InChI=1S/C72H61N5O/c1-71(2,3)52-38-41-73-69(43-52)77-65-35-31-54(76-63-28-14-12-24-59(63)60-25-13-15-29-64(60)76)45-62(65)61-33-32-56(46-67(61)77)78-55-23-16-22-53(44-55)74-47-75(66-34-30-51(42-68(66)74)48-36-39-72(4,5)40-37-48)70-57(49-18-8-6-9-19-49)26-17-27-58(70)50-20-10-7-11-21-50/h6-35,38,41-46,48H,36-37,39-40H2,1-5H3/i6D,7D,8D,9D,10D,11D,18D,19D,20D,21D,48D.

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

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(1-deuterio-4,4-dimethylcyclohexyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole has a molecular weight of 1023.38 g/mol, XLogP of 18.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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]-6-(1-deuterio-4,4-dimethylcyclohexyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole is sourced from PubChem (CID 165161552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).