4-[28-(4-cyanophenyl)-41-(4-isocyanophenyl)-15-(4-methylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzonitrile

C80H45N7 — CID 159864182

About 4-[28-(4-cyanophenyl)-41-(4-isocyanophenyl)-15-(4-methylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzonitrile

4-[28-(4-cyanophenyl)-41-(4-isocyanophenyl)-15-(4-methylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzonitrile (PubChem CID 159864182) has the molecular formula C80H45N7 and a molecular weight of 1104.29 g/mol. Its IUPAC name is 4-[28-(4-cyanophenyl)-41-(4-isocyanophenyl)-15-(4-methylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[28-(4-cyanophenyl)-41-(4-isocyanophenyl)-15-(4-methylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzonitrile
• PubChem CID: 159864182
• Molecular Formula: C80H45N7
• Molecular Weight: 1104.29 g/mol
• Exact Mass: 1103.37
• IUPAC Name: 4-[28-(4-cyanophenyl)-41-(4-isocyanophenyl)-15-(4-methylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2c3nc(c(-c4ccc(C#N)cc4)c4[nH]c(c(-c5ccc(C)cc5)c5nc(c(-c6ccc(C#N)cc6)c6[nH]c2c2cc7ccccc7cc62)-c2cc6ccccc6cc2-5)c2cc5ccccc5cc42)-c2cc4ccccc4cc2-3)cc1
• InChI: InChI=1S/C80H45N7/c1-45-19-25-48(26-20-45)69-73-61-35-52-11-3-5-13-54(52)37-63(61)75(84-73)70(49-27-21-46(43-81)22-28-49)77-65-39-56-15-7-9-17-58(56)41-67(65)79(86-77)72(51-31-33-60(83-2)34-32-51)80-68-42-59-18-10-8-16-57(59)40-66(68)78(87-80)71(50-29-23-47(44-82)24-30-50)76-64-38-55-14-6-4-12-53(55)36-62(64)74(69)85-76/h3-42,84,87H,1H3/b73-69-,74-69-,75-70-,76-71-,77-70-,78-71-,79-72-,80-72-
• InChIKey: DZACPWUKLZXYPT-ZZWYEZLMSA-N
• XLogP: 21.17
• TPSA: 109.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1104.29
LogP ≤ 5	21.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[28-(4-cyanophenyl)-41-(4-isocyanophenyl)-15-(4-methylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzonitrile?

The IUPAC name of 4-[28-(4-cyanophenyl)-41-(4-isocyanophenyl)-15-(4-methylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzonitrile (CID 159864182) is 4-[28-(4-cyanophenyl)-41-(4-isocyanophenyl)-15-(4-methylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzonitrile.

What is the SMILES notation for 4-[28-(4-cyanophenyl)-41-(4-isocyanophenyl)-15-(4-methylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzonitrile?

The canonical SMILES for 4-[28-(4-cyanophenyl)-41-(4-isocyanophenyl)-15-(4-methylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzonitrile is [C-]#[N+]c1ccc(-c2c3nc(c(-c4ccc(C#N)cc4)c4[nH]c(c(-c5ccc(C)cc5)c5nc(c(-c6ccc(C#N)cc6)c6[nH]c2c2cc7ccccc7cc62)-c2cc6ccccc6cc2-5)c2cc5ccccc5cc42)-c2cc4ccccc4cc2-3)cc1.

What is the InChIKey of 4-[28-(4-cyanophenyl)-41-(4-isocyanophenyl)-15-(4-methylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzonitrile?

The InChIKey is DZACPWUKLZXYPT-ZZWYEZLMSA-N. The full InChI is InChI=1S/C80H45N7/c1-45-19-25-48(26-20-45)69-73-61-35-52-11-3-5-13-54(52)37-63(61)75(84-73)70(49-27-21-46(43-81)22-28-49)77-65-39-56-15-7-9-17-58(56)41-67(65)79(86-77)72(51-31-33-60(83-2)34-32-51)80-68-42-59-18-10-8-16-57(59)40-66(68)78(87-80)71(50-29-23-47(44-82)24-30-50)76-64-38-55-14-6-4-12-53(55)36-62(64)74(69)85-76/h3-42,84,87H,1H3/b73-69-,74-69-,75-70-,76-71-,77-70-,78-71-,79-72-,80-72-.

What are the key properties of 4-[28-(4-cyanophenyl)-41-(4-isocyanophenyl)-15-(4-methylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzonitrile?

4-[28-(4-cyanophenyl)-41-(4-isocyanophenyl)-15-(4-methylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzonitrile has a molecular weight of 1104.29 g/mol, XLogP of 21.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[28-(4-cyanophenyl)-41-(4-isocyanophenyl)-15-(4-methylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzonitrile is sourced from PubChem (CID 159864182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).