4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile

C58H37N — CID 89257471

About 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile

4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile (PubChem CID 89257471) has the molecular formula C58H37N and a molecular weight of 747.94 g/mol. Its IUPAC name is 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile
• PubChem CID: 89257471
• Molecular Formula: C58H37N
• Molecular Weight: 747.94 g/mol
• Exact Mass: 747.29
• IUPAC Name: 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile
• SMILES: Cc1cc(-c2cc(C)c(-c3ccc4c5c(-c6ccccc6)c6c(cc7c8ccccc8c8cccc6c87)c(-c6ccccc6)c5c5cccc3c54)c(C)c2)ccc1C#N
• InChI: InChI=1S/C58H37N/c1-33-28-38(24-25-39(33)32-59)40-29-34(2)51(35(3)30-40)45-26-27-48-54-44(45)21-13-23-47(54)57-52(36-14-6-4-7-15-36)50-31-49-42-19-11-10-18-41(42)43-20-12-22-46(55(43)49)56(50)53(58(48)57)37-16-8-5-9-17-37/h4-31H,1-3H3
• InChIKey: XJPKHFURHJFATJ-UHFFFAOYSA-N
• XLogP: 16.10
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.94
LogP ≤ 5	16.10
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 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile?

The IUPAC name of 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile (CID 89257471) is 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile.

What is the SMILES notation for 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile?

The canonical SMILES for 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile is Cc1cc(-c2cc(C)c(-c3ccc4c5c(-c6ccccc6)c6c(cc7c8ccccc8c8cccc6c87)c(-c6ccccc6)c5c5cccc3c54)c(C)c2)ccc1C#N.

What is the InChIKey of 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile?

The InChIKey is XJPKHFURHJFATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N/c1-33-28-38(24-25-39(33)32-59)40-29-34(2)51(35(3)30-40)45-26-27-48-54-44(45)21-13-23-47(54)57-52(36-14-6-4-7-15-36)50-31-49-42-19-11-10-18-41(42)43-20-12-22-46(55(43)49)56(50)53(58(48)57)37-16-8-5-9-17-37/h4-31H,1-3H3.

What are the key properties of 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile?

4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile has a molecular weight of 747.94 g/mol, XLogP of 16.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,15-diphenyl-8-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5(30),6,8,10,12,14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile is sourced from PubChem (CID 89257471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).