10-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-(4-tert-butyl-2-pyridinyl)-18-methyl-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

C84H61N7 — CID 154594983

About 10-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-(4-tert-butyl-2-pyridinyl)-18-methyl-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

10-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-(4-tert-butyl-2-pyridinyl)-18-methyl-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 154594983) has the molecular formula C84H61N7 and a molecular weight of 1168.46 g/mol. Its IUPAC name is 10-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-(4-tert-butyl-2-pyridinyl)-18-methyl-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: 10-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-(4-tert-butyl-2-pyridinyl)-18-methyl-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: 154594983
• Molecular Formula: C84H61N7
• Molecular Weight: 1168.46 g/mol
• Exact Mass: 1167.50
• IUPAC Name: 10-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-(4-tert-butyl-2-pyridinyl)-18-methyl-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: Cc1cccc2c1nc1n(-c3cc(C(C)(C)C)ccn3)c3cc4c(cc3n21)c1ccccc1n4-c1cccc(-n2[c-][n+](-c3c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cccc3-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3ccccc32)c1
• InChI: InChI=1S/C84H61N7/c1-55-24-21-41-76-81(55)86-83-90(76)78-52-72-71-35-17-18-38-73(71)89(77(72)53-79(78)91(83)80-50-66(42-43-85-80)84(2,3)4)68-34-22-33-67(51-68)87-54-88(75-40-20-19-39-74(75)87)82-69(64-46-60(56-25-9-5-10-26-56)44-61(47-64)57-27-11-6-12-28-57)36-23-37-70(82)65-48-62(58-29-13-7-14-30-58)45-63(49-65)59-31-15-8-16-32-59/h5-53H,1-4H3
• InChIKey: OAOFRFNYXULZSK-UHFFFAOYSA-N
• XLogP: 20.55
• TPSA: 48.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1168.46
LogP ≤ 5	20.55
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 10-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-(4-tert-butyl-2-pyridinyl)-18-methyl-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 10-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-(4-tert-butyl-2-pyridinyl)-18-methyl-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 154594983) is 10-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-(4-tert-butyl-2-pyridinyl)-18-methyl-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 10-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-(4-tert-butyl-2-pyridinyl)-18-methyl-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 10-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-(4-tert-butyl-2-pyridinyl)-18-methyl-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 Cc1cccc2c1nc1n(-c3cc(C(C)(C)C)ccn3)c3cc4c(cc3n21)c1ccccc1n4-c1cccc(-n2[c-][n+](-c3c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cccc3-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3ccccc32)c1.

What is the InChIKey of 10-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-(4-tert-butyl-2-pyridinyl)-18-methyl-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 OAOFRFNYXULZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H61N7/c1-55-24-21-41-76-81(55)86-83-90(76)78-52-72-71-35-17-18-38-73(71)89(77(72)53-79(78)91(83)80-50-66(42-43-85-80)84(2,3)4)68-34-22-33-67(51-68)87-54-88(75-40-20-19-39-74(75)87)82-69(64-46-60(56-25-9-5-10-26-56)44-61(47-64)57-27-11-6-12-28-57)36-23-37-70(82)65-48-62(58-29-13-7-14-30-58)45-63(49-65)59-31-15-8-16-32-59/h5-53H,1-4H3.

What are the key properties of 10-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-(4-tert-butyl-2-pyridinyl)-18-methyl-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?

10-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-(4-tert-butyl-2-pyridinyl)-18-methyl-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 1168.46 g/mol, XLogP of 20.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-(4-tert-butyl-2-pyridinyl)-18-methyl-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 154594983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).