14-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-10-(4-tert-butyl-2-pyridinyl)-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene

C83H59N7 — CID 154595072

About 14-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-10-(4-tert-butyl-2-pyridinyl)-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene

14-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-10-(4-tert-butyl-2-pyridinyl)-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene (PubChem CID 154595072) has the molecular formula C83H59N7 and a molecular weight of 1154.43 g/mol. Its IUPAC name is 14-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-10-(4-tert-butyl-2-pyridinyl)-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene.

Molecular Properties

• Compound Name: 14-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-10-(4-tert-butyl-2-pyridinyl)-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene
• PubChem CID: 154595072
• Molecular Formula: C83H59N7
• Molecular Weight: 1154.43 g/mol
• Exact Mass: 1153.48
• IUPAC Name: 14-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-10-(4-tert-butyl-2-pyridinyl)-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3cc4c(cc32)n(-c2cccc(-n3[c-][n+](-c5c(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)cccc5-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5ccccc53)c2)c2nc3ccccc3n42)c1
• InChI: InChI=1S/C83H59N7/c1-83(2,3)65-42-43-84-80(50-65)89-73-38-18-16-34-70(73)71-52-78-79(53-77(71)89)88(82-85-72-37-17-19-39-74(72)90(78)82)67-33-22-32-66(51-67)86-54-87(76-41-21-20-40-75(76)86)81-68(63-46-59(55-24-8-4-9-25-55)44-60(47-63)56-26-10-5-11-27-56)35-23-36-69(81)64-48-61(57-28-12-6-13-29-57)45-62(49-64)58-30-14-7-15-31-58/h4-53H,1-3H3
• InChIKey: LBLBTVYRGPVFQC-UHFFFAOYSA-N
• XLogP: 20.24
• TPSA: 48.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1154.43
LogP ≤ 5	20.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 14-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-10-(4-tert-butyl-2-pyridinyl)-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene?

The IUPAC name of 14-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-10-(4-tert-butyl-2-pyridinyl)-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene (CID 154595072) is 14-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-10-(4-tert-butyl-2-pyridinyl)-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene.

What is the SMILES notation for 14-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-10-(4-tert-butyl-2-pyridinyl)-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene?

The canonical SMILES for 14-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-10-(4-tert-butyl-2-pyridinyl)-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene is CC(C)(C)c1ccnc(-n2c3ccccc3c3cc4c(cc32)n(-c2cccc(-n3[c-][n+](-c5c(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)cccc5-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c5ccccc53)c2)c2nc3ccccc3n42)c1.

What is the InChIKey of 14-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-10-(4-tert-butyl-2-pyridinyl)-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene?

The InChIKey is LBLBTVYRGPVFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H59N7/c1-83(2,3)65-42-43-84-80(50-65)89-73-38-18-16-34-70(73)71-52-78-79(53-77(71)89)88(82-85-72-37-17-19-39-74(72)90(78)82)67-33-22-32-66(51-67)86-54-87(76-41-21-20-40-75(76)86)81-68(63-46-59(55-24-8-4-9-25-55)44-60(47-63)56-26-10-5-11-27-56)35-23-36-69(81)64-48-61(57-28-12-6-13-29-57)45-62(49-64)58-30-14-7-15-31-58/h4-53H,1-3H3.

What are the key properties of 14-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-10-(4-tert-butyl-2-pyridinyl)-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene?

14-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-10-(4-tert-butyl-2-pyridinyl)-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene has a molecular weight of 1154.43 g/mol, XLogP of 20.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-10-(4-tert-butyl-2-pyridinyl)-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene is sourced from PubChem (CID 154595072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).