20-[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazol-9-yl]-4-pyridinyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene

C78H51N5O — CID 166053012

About 20-[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazol-9-yl]-4-pyridinyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene

20-[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazol-9-yl]-4-pyridinyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene (PubChem CID 166053012) has the molecular formula C78H51N5O and a molecular weight of 1084.36 g/mol. Its IUPAC name is 20-[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazol-9-yl]-4-pyridinyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene.

Molecular Properties

• Compound Name: 20-[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazol-9-yl]-4-pyridinyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
• PubChem CID: 166053012
• Molecular Formula: C78H51N5O
• Molecular Weight: 1084.36 g/mol
• Exact Mass: 1083.47
• IUPAC Name: 20-[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazol-9-yl]-4-pyridinyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
• 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(-c7ccccc7)ccc6n(-c6cc(-n7c8ccccc8c8ccccc8c8ccccc8c8ccccc87)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C78H51N5O/c1-4-22-53(23-5-1)56-42-45-73-70(48-56)69-44-43-60(84-59-29-20-28-57(49-59)80-52-81(75-41-19-18-40-74(75)80)78-61(54-24-6-2-7-25-54)36-21-37-62(78)55-26-8-3-9-27-55)51-76(69)83(73)77-50-58(46-47-79-77)82-71-38-16-14-34-67(71)65-32-12-10-30-63(65)64-31-11-13-33-66(64)68-35-15-17-39-72(68)82/h1-51H/i2D,3D,6D,7D,8D,9D,24D,25D,26D,27D
• InChIKey: FGCFQDSLGZZVLK-XTNSAFJQSA-N
• XLogP: 19.52
• TPSA: 40.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.36
LogP ≤ 5	19.52
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 20-[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazol-9-yl]-4-pyridinyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?

The IUPAC name of 20-[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazol-9-yl]-4-pyridinyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene (CID 166053012) is 20-[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazol-9-yl]-4-pyridinyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene.

What is the SMILES notation for 20-[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazol-9-yl]-4-pyridinyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?

The canonical SMILES for 20-[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazol-9-yl]-4-pyridinyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene 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(-c7ccccc7)ccc6n(-c6cc(-n7c8ccccc8c8ccccc8c8ccccc8c8ccccc87)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 20-[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazol-9-yl]-4-pyridinyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?

The InChIKey is FGCFQDSLGZZVLK-XTNSAFJQSA-N. The full InChI is InChI=1S/C78H51N5O/c1-4-22-53(23-5-1)56-42-45-73-70(48-56)69-44-43-60(84-59-29-20-28-57(49-59)80-52-81(75-41-19-18-40-74(75)80)78-61(54-24-6-2-7-25-54)36-21-37-62(78)55-26-8-3-9-27-55)51-76(69)83(73)77-50-58(46-47-79-77)82-71-38-16-14-34-67(71)65-32-12-10-30-63(65)64-31-11-13-33-66(64)68-35-15-17-39-72(68)82/h1-51H/i2D,3D,6D,7D,8D,9D,24D,25D,26D,27D.

What are the key properties of 20-[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazol-9-yl]-4-pyridinyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene?

20-[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazol-9-yl]-4-pyridinyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene has a molecular weight of 1084.36 g/mol, XLogP of 19.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[2-[2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-6-phenylcarbazol-9-yl]-4-pyridinyl]-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene is sourced from PubChem (CID 166053012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).