4,16-bis[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]imidazol-1-yl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene

C108H68N10 — CID 171757328

About 4,16-bis[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]imidazol-1-yl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene

4,16-bis[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]imidazol-1-yl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene (PubChem CID 171757328) has the molecular formula C108H68N10 and a molecular weight of 1505.80 g/mol. Its IUPAC name is 4,16-bis[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]imidazol-1-yl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene.

Molecular Properties

• Compound Name: 4,16-bis[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]imidazol-1-yl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene
• PubChem CID: 171757328
• Molecular Formula: C108H68N10
• Molecular Weight: 1505.80 g/mol
• Exact Mass: 1504.56
• IUPAC Name: 4,16-bis[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]imidazol-1-yl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene
• SMILES: c1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4nccn4-c4ccc5c(c4)c4cccc6c7cc(-n8ccnc8-c8cc(-c9ccccc9-c9ccc(-c%10ccccn%10)cc9)cc(-c9ccccc9-c9ccc(-c%10ccccn%10)cc9)c8)ccc7c7ncnc5c7c46)c3)cc2)nc1
• InChI: InChI=1S/C108H68N10/c1-5-22-89(85(18-1)69-32-40-73(41-33-69)99-28-9-13-52-109-99)77-60-78(90-23-6-2-19-86(90)70-34-42-74(43-35-70)100-29-10-14-53-110-100)63-81(62-77)107-113-56-58-117(107)83-48-50-95-97(66-83)93-26-17-27-94-98-67-84(49-51-96(98)106-104(103(93)94)105(95)115-68-116-106)118-59-57-114-108(118)82-64-79(91-24-7-3-20-87(91)71-36-44-75(45-37-71)101-30-11-15-54-111-101)61-80(65-82)92-25-8-4-21-88(92)72-38-46-76(47-39-72)102-31-12-16-55-112-102/h1-68H
• InChIKey: OILTZFJHYCUTHG-UHFFFAOYSA-N
• XLogP: 26.97
• TPSA: 112.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1505.80
LogP ≤ 5	26.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,16-bis[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]imidazol-1-yl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene?

The IUPAC name of 4,16-bis[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]imidazol-1-yl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene (CID 171757328) is 4,16-bis[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]imidazol-1-yl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene.

What is the SMILES notation for 4,16-bis[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]imidazol-1-yl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene?

The canonical SMILES for 4,16-bis[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]imidazol-1-yl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene is c1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4nccn4-c4ccc5c(c4)c4cccc6c7cc(-n8ccnc8-c8cc(-c9ccccc9-c9ccc(-c%10ccccn%10)cc9)cc(-c9ccccc9-c9ccc(-c%10ccccn%10)cc9)c8)ccc7c7ncnc5c7c46)c3)cc2)nc1.

What is the InChIKey of 4,16-bis[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]imidazol-1-yl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene?

The InChIKey is OILTZFJHYCUTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H68N10/c1-5-22-89(85(18-1)69-32-40-73(41-33-69)99-28-9-13-52-109-99)77-60-78(90-23-6-2-19-86(90)70-34-42-74(43-35-70)100-29-10-14-53-110-100)63-81(62-77)107-113-56-58-117(107)83-48-50-95-97(66-83)93-26-17-27-94-98-67-84(49-51-96(98)106-104(103(93)94)105(95)115-68-116-106)118-59-57-114-108(118)82-64-79(91-24-7-3-20-87(91)71-36-44-75(45-37-71)101-30-11-15-54-111-101)61-80(65-82)92-25-8-4-21-88(92)72-38-46-76(47-39-72)102-31-12-16-55-112-102/h1-68H.

What are the key properties of 4,16-bis[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]imidazol-1-yl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene?

4,16-bis[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]imidazol-1-yl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene has a molecular weight of 1505.80 g/mol, XLogP of 26.97, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,16-bis[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]imidazol-1-yl]-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,9,11,13(18),14,16,19,21,23-dodecaene is sourced from PubChem (CID 171757328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).