10-[3-[3-(3-buta-1,3-dien-2-yl-5-phenylphenyl)phenyl]-5-[3-(3,5-diphenylphenyl)phenyl]phenyl]-14,14-dimethyl-21-[4-(1-phenylbenzimidazol-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaene

C92H68N4 — CID 123986590

About 10-[3-[3-(3-buta-1,3-dien-2-yl-5-phenylphenyl)phenyl]-5-[3-(3,5-diphenylphenyl)phenyl]phenyl]-14,14-dimethyl-21-[4-(1-phenylbenzimidazol-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaene

10-[3-[3-(3-buta-1,3-dien-2-yl-5-phenylphenyl)phenyl]-5-[3-(3,5-diphenylphenyl)phenyl]phenyl]-14,14-dimethyl-21-[4-(1-phenylbenzimidazol-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaene (PubChem CID 123986590) has the molecular formula C92H68N4 and a molecular weight of 1229.58 g/mol. Its IUPAC name is 10-[3-[3-(3-buta-1,3-dien-2-yl-5-phenylphenyl)phenyl]-5-[3-(3,5-diphenylphenyl)phenyl]phenyl]-14,14-dimethyl-21-[4-(1-phenylbenzimidazol-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaene.

Molecular Properties

• Compound Name: 10-[3-[3-(3-buta-1,3-dien-2-yl-5-phenylphenyl)phenyl]-5-[3-(3,5-diphenylphenyl)phenyl]phenyl]-14,14-dimethyl-21-[4-(1-phenylbenzimidazol-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaene
• PubChem CID: 123986590
• Molecular Formula: C92H68N4
• Molecular Weight: 1229.58 g/mol
• Exact Mass: 1228.54
• IUPAC Name: 10-[3-[3-(3-buta-1,3-dien-2-yl-5-phenylphenyl)phenyl]-5-[3-(3,5-diphenylphenyl)phenyl]phenyl]-14,14-dimethyl-21-[4-(1-phenylbenzimidazol-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaene
• SMILES: C=CC(=C)c1cc(-c2ccccc2)cc(-c2cccc(-c3cc(-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)cc(-n4c5ccccc5c5cc6c(cc54)C(C)(C)C4=C(CCC=C4)N6c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)c3)c2)c1
• InChI: InChI=1S/C92H68N4/c1-5-61(2)70-50-71(62-26-10-6-11-27-62)53-74(51-70)66-32-24-34-68(48-66)76-56-77(69-35-25-33-67(49-69)75-54-72(63-28-12-7-13-29-63)52-73(55-75)64-30-14-8-15-31-64)58-80(57-76)95-86-41-21-18-38-81(86)82-59-90-84(60-89(82)95)92(3,4)83-39-19-22-42-87(83)94(90)79-46-44-65(45-47-79)91-93-85-40-20-23-43-88(85)96(91)78-36-16-9-17-37-78/h5-21,23-41,43-60H,1-2,22,42H2,3-4H3
• InChIKey: PXGAFCMXCATVIN-UHFFFAOYSA-N
• XLogP: 24.69
• TPSA: 25.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1229.58
LogP ≤ 5	24.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[3-[3-(3-buta-1,3-dien-2-yl-5-phenylphenyl)phenyl]-5-[3-(3,5-diphenylphenyl)phenyl]phenyl]-14,14-dimethyl-21-[4-(1-phenylbenzimidazol-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaene?

The IUPAC name of 10-[3-[3-(3-buta-1,3-dien-2-yl-5-phenylphenyl)phenyl]-5-[3-(3,5-diphenylphenyl)phenyl]phenyl]-14,14-dimethyl-21-[4-(1-phenylbenzimidazol-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaene (CID 123986590) is 10-[3-[3-(3-buta-1,3-dien-2-yl-5-phenylphenyl)phenyl]-5-[3-(3,5-diphenylphenyl)phenyl]phenyl]-14,14-dimethyl-21-[4-(1-phenylbenzimidazol-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaene.

What is the SMILES notation for 10-[3-[3-(3-buta-1,3-dien-2-yl-5-phenylphenyl)phenyl]-5-[3-(3,5-diphenylphenyl)phenyl]phenyl]-14,14-dimethyl-21-[4-(1-phenylbenzimidazol-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaene?

The canonical SMILES for 10-[3-[3-(3-buta-1,3-dien-2-yl-5-phenylphenyl)phenyl]-5-[3-(3,5-diphenylphenyl)phenyl]phenyl]-14,14-dimethyl-21-[4-(1-phenylbenzimidazol-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaene is C=CC(=C)c1cc(-c2ccccc2)cc(-c2cccc(-c3cc(-c4cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c4)cc(-n4c5ccccc5c5cc6c(cc54)C(C)(C)C4=C(CCC=C4)N6c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)c3)c2)c1.

What is the InChIKey of 10-[3-[3-(3-buta-1,3-dien-2-yl-5-phenylphenyl)phenyl]-5-[3-(3,5-diphenylphenyl)phenyl]phenyl]-14,14-dimethyl-21-[4-(1-phenylbenzimidazol-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaene?

The InChIKey is PXGAFCMXCATVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H68N4/c1-5-61(2)70-50-71(62-26-10-6-11-27-62)53-74(51-70)66-32-24-34-68(48-66)76-56-77(69-35-25-33-67(49-69)75-54-72(63-28-12-7-13-29-63)52-73(55-75)64-30-14-8-15-31-64)58-80(57-76)95-86-41-21-18-38-81(86)82-59-90-84(60-89(82)95)92(3,4)83-39-19-22-42-87(83)94(90)79-46-44-65(45-47-79)91-93-85-40-20-23-43-88(85)96(91)78-36-16-9-17-37-78/h5-21,23-41,43-60H,1-2,22,42H2,3-4H3.

What are the key properties of 10-[3-[3-(3-buta-1,3-dien-2-yl-5-phenylphenyl)phenyl]-5-[3-(3,5-diphenylphenyl)phenyl]phenyl]-14,14-dimethyl-21-[4-(1-phenylbenzimidazol-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaene?

10-[3-[3-(3-buta-1,3-dien-2-yl-5-phenylphenyl)phenyl]-5-[3-(3,5-diphenylphenyl)phenyl]phenyl]-14,14-dimethyl-21-[4-(1-phenylbenzimidazol-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaene has a molecular weight of 1229.58 g/mol, XLogP of 24.69, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[3-(3-buta-1,3-dien-2-yl-5-phenylphenyl)phenyl]-5-[3-(3,5-diphenylphenyl)phenyl]phenyl]-14,14-dimethyl-21-[4-(1-phenylbenzimidazol-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaene is sourced from PubChem (CID 123986590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).