2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-(1,8,15,22-tetramethyl-4-octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2(7),3,5,9,11,13,16,18,20,23,25,27-dodecaenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

C85H66N4O — CID 171578728

About 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-(1,8,15,22-tetramethyl-4-octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2(7),3,5,9,11,13,16,18,20,23,25,27-dodecaenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-(1,8,15,22-tetramethyl-4-octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2(7),3,5,9,11,13,16,18,20,23,25,27-dodecaenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 171578728) has the molecular formula C85H66N4O and a molecular weight of 1169.55 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-(1,8,15,22-tetramethyl-4-octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2(7),3,5,9,11,13,16,18,20,23,25,27-dodecaenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-(1,8,15,22-tetramethyl-4-octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2(7),3,5,9,11,13,16,18,20,23,25,27-dodecaenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• PubChem CID: 171578728
• Molecular Formula: C85H66N4O
• Molecular Weight: 1169.55 g/mol
• Exact Mass: 1168.59
• IUPAC Name: 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-(1,8,15,22-tetramethyl-4-octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2(7),3,5,9,11,13,16,18,20,23,25,27-dodecaenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3ccc4c(c3)C3(C)c5ccccc5C5(C)c6ccccc6C6(C)c7ccccc7C4(C)C653)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C85H66N4O/c1-80(2,3)58-45-46-86-78(50-58)89-74-38-21-14-31-62(74)63-43-42-61(52-77(63)89)90-60-30-24-29-59(51-60)87-53-88(76-40-23-22-39-75(76)87)79-64(54-25-10-8-11-26-54)47-57(48-65(79)55-27-12-9-13-28-55)56-41-44-72-73(49-56)84(7)71-37-20-19-36-70(71)82(5)67-33-16-15-32-66(67)81(4)68-34-17-18-35-69(68)83(72,6)85(81,82)84/h8-52H,1-7H3/i8D,9D,10D,11D,12D,13D,25D,26D,27D,28D
• InChIKey: KNCGGNOGDXEVTO-CGWRJCQQSA-N
• XLogP: 19.85
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.55
LogP ≤ 5	19.85
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-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-(1,8,15,22-tetramethyl-4-octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2(7),3,5,9,11,13,16,18,20,23,25,27-dodecaenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-(1,8,15,22-tetramethyl-4-octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2(7),3,5,9,11,13,16,18,20,23,25,27-dodecaenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 171578728) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-(1,8,15,22-tetramethyl-4-octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2(7),3,5,9,11,13,16,18,20,23,25,27-dodecaenyl)phenyl]-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-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-(1,8,15,22-tetramethyl-4-octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2(7),3,5,9,11,13,16,18,20,23,25,27-dodecaenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-(1,8,15,22-tetramethyl-4-octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2(7),3,5,9,11,13,16,18,20,23,25,27-dodecaenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is [2H]c1c([2H])c([2H])c(-c2cc(-c3ccc4c(c3)C3(C)c5ccccc5C5(C)c6ccccc6C6(C)c7ccccc7C4(C)C653)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-(1,8,15,22-tetramethyl-4-octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2(7),3,5,9,11,13,16,18,20,23,25,27-dodecaenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

The InChIKey is KNCGGNOGDXEVTO-CGWRJCQQSA-N. The full InChI is InChI=1S/C85H66N4O/c1-80(2,3)58-45-46-86-78(50-58)89-74-38-21-14-31-62(74)63-43-42-61(52-77(63)89)90-60-30-24-29-59(51-60)87-53-88(76-40-23-22-39-75(76)87)79-64(54-25-10-8-11-26-54)47-57(48-65(79)55-27-12-9-13-28-55)56-41-44-72-73(49-56)84(7)71-37-20-19-36-70(71)82(5)67-33-16-15-32-66(67)81(4)68-34-17-18-35-69(68)83(72,6)85(81,82)84/h8-52H,1-7H3/i8D,9D,10D,11D,12D,13D,25D,26D,27D,28D.

What are the key properties of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-(1,8,15,22-tetramethyl-4-octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2(7),3,5,9,11,13,16,18,20,23,25,27-dodecaenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole?

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-(1,8,15,22-tetramethyl-4-octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2(7),3,5,9,11,13,16,18,20,23,25,27-dodecaenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 1169.55 g/mol, XLogP of 19.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)-4-(1,8,15,22-tetramethyl-4-octacyclo[13.13.1.02,7.08,29.09,14.016,21.022,29.023,28]nonacosa-2(7),3,5,9,11,13,16,18,20,23,25,27-dodecaenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 171578728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).