9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[23,23,26,26-tetramethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-9-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22(27)-dodecaenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole

C72H60N4O — CID 176596531

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[23,23,26,26-tetramethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-9-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22(27)-dodecaenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[23,23,26,26-tetramethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-9-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22(27)-dodecaenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (PubChem CID 176596531) has the molecular formula C72H60N4O and a molecular weight of 1002.33 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[23,23,26,26-tetramethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-9-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22(27)-dodecaenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[23,23,26,26-tetramethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-9-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22(27)-dodecaenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• PubChem CID: 176596531
• Molecular Formula: C72H60N4O
• Molecular Weight: 1002.33 g/mol
• Exact Mass: 1001.51
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[23,23,26,26-tetramethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-9-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22(27)-dodecaenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4ccccc42)-c2ccccc2-c2cc4c(cc2-c2ccccc2-3)C(C)(C)CCC4(C)C)c([2H])c1[2H]
• InChI: InChI=1S/C72H60N4O/c1-70(2,3)47-36-39-73-67(40-47)76-63-29-16-15-27-55(63)56-33-32-50(42-66(56)76)77-49-23-19-22-48(41-49)74-45-75(65-31-18-17-30-64(65)74)69-51(46-20-9-8-10-21-46)34-35-58-52-24-11-12-25-53(52)59-43-61-62(72(6,7)38-37-71(61,4)5)44-60(59)54-26-13-14-28-57(54)68(58)69/h8-36,39-44H,37-38H2,1-7H3/b58-52-,59-53-,60-54-,68-57+/i8D,9D,10D,20D,21D
• InChIKey: BTCDNGYQQVDYDR-AKCZOHRMSA-N
• XLogP: 18.29
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.33
LogP ≤ 5	18.29
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 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[23,23,26,26-tetramethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-9-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22(27)-dodecaenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[23,23,26,26-tetramethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-9-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22(27)-dodecaenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole (CID 176596531) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[23,23,26,26-tetramethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-9-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22(27)-dodecaenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[23,23,26,26-tetramethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-9-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22(27)-dodecaenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[23,23,26,26-tetramethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-9-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22(27)-dodecaenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4ccccc42)-c2ccccc2-c2cc4c(cc2-c2ccccc2-3)C(C)(C)CCC4(C)C)c([2H])c1[2H].

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[23,23,26,26-tetramethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-9-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22(27)-dodecaenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

The InChIKey is BTCDNGYQQVDYDR-AKCZOHRMSA-N. The full InChI is InChI=1S/C72H60N4O/c1-70(2,3)47-36-39-73-67(40-47)76-63-29-16-15-27-55(63)56-33-32-50(42-66(56)76)77-49-23-19-22-48(41-49)74-45-75(65-31-18-17-30-64(65)74)69-51(46-20-9-8-10-21-46)34-35-58-52-24-11-12-25-53(52)59-43-61-62(72(6,7)38-37-71(61,4)5)44-60(59)54-26-13-14-28-57(54)68(58)69/h8-36,39-44H,37-38H2,1-7H3/b58-52-,59-53-,60-54-,68-57+/i8D,9D,10D,20D,21D.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[23,23,26,26-tetramethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-9-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22(27)-dodecaenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[23,23,26,26-tetramethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-9-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22(27)-dodecaenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole has a molecular weight of 1002.33 g/mol, XLogP of 18.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[23,23,26,26-tetramethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-9-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22(27)-dodecaenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole is sourced from PubChem (CID 176596531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).