2-(9,25-diphenyl-21-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl)-1-benzothiophene

C66H36S — CID 163751711

About 2-(9,25-diphenyl-21-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl)-1-benzothiophene

2-(9,25-diphenyl-21-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl)-1-benzothiophene (PubChem CID 163751711) has the molecular formula C66H36S and a molecular weight of 861.08 g/mol. Its IUPAC name is 2-(9,25-diphenyl-21-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl)-1-benzothiophene.

Molecular Properties

• Compound Name: 2-(9,25-diphenyl-21-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl)-1-benzothiophene
• PubChem CID: 163751711
• Molecular Formula: C66H36S
• Molecular Weight: 861.08 g/mol
• Exact Mass: 860.25
• IUPAC Name: 2-(9,25-diphenyl-21-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl)-1-benzothiophene
• SMILES: c1ccc(-c2c3c(c(-c4ccccc4)c4c2ccc2c5cc6c(cc5ccc24)-c2cccc4c2c-6cc2ccccc24)-c2cc(-c4cc5ccccc5s4)cc4c2c-3cc2ccccc24)cc1
• InChI: InChI=1S/C66H36S/c1-3-14-37(15-4-1)60-50-29-28-46-49(27-26-41-30-52-48-24-13-23-47-44-21-10-7-18-39(44)31-55(62(47)48)53(52)36-51(41)46)64(50)61(38-16-5-2-6-17-38)66-57-34-43(59-35-42-20-9-12-25-58(42)67-59)33-54-45-22-11-8-19-40(45)32-56(63(54)57)65(60)66/h1-36H
• InChIKey: GGKADWMXTOWRID-UHFFFAOYSA-N
• XLogP: 19.27
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.08
LogP ≤ 5	19.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(9,25-diphenyl-21-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl)-1-benzothiophene?

The IUPAC name of 2-(9,25-diphenyl-21-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl)-1-benzothiophene (CID 163751711) is 2-(9,25-diphenyl-21-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl)-1-benzothiophene.

What is the SMILES notation for 2-(9,25-diphenyl-21-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl)-1-benzothiophene?

The canonical SMILES for 2-(9,25-diphenyl-21-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl)-1-benzothiophene is c1ccc(-c2c3c(c(-c4ccccc4)c4c2ccc2c5cc6c(cc5ccc24)-c2cccc4c2c-6cc2ccccc24)-c2cc(-c4cc5ccccc5s4)cc4c2c-3cc2ccccc24)cc1.

What is the InChIKey of 2-(9,25-diphenyl-21-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl)-1-benzothiophene?

The InChIKey is GGKADWMXTOWRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H36S/c1-3-14-37(15-4-1)60-50-29-28-46-49(27-26-41-30-52-48-24-13-23-47-44-21-10-7-18-39(44)31-55(62(47)48)53(52)36-51(41)46)64(50)61(38-16-5-2-6-17-38)66-57-34-43(59-35-42-20-9-12-25-58(42)67-59)33-54-45-22-11-8-19-40(45)32-56(63(54)57)65(60)66/h1-36H.

What are the key properties of 2-(9,25-diphenyl-21-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl)-1-benzothiophene?

2-(9,25-diphenyl-21-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl)-1-benzothiophene has a molecular weight of 861.08 g/mol, XLogP of 19.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,25-diphenyl-21-dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8(26),9,11,13,15,17,19(46),20,22,24,28,30,33,35,37(45),38,40,42-tricosaenyl)-1-benzothiophene is sourced from PubChem (CID 163751711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).