3-[4-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile

C58H37N — CID 89280877

About 3-[4-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile

3-[4-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile (PubChem CID 89280877) has the molecular formula C58H37N and a molecular weight of 747.94 g/mol. Its IUPAC name is 3-[4-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile.

Molecular Properties

• Compound Name: 3-[4-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile
• PubChem CID: 89280877
• Molecular Formula: C58H37N
• Molecular Weight: 747.94 g/mol
• Exact Mass: 747.29
• IUPAC Name: 3-[4-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile
• SMILES: Cc1cc(-c2cccc(C#N)c2C)cc(C)c1-c1ccc2c3c(-c4ccccc4)c4cc5c6ccccc6c6cccc(c4c(-c4ccccc4)c3c3cccc1c23)c65
• InChI: InChI=1S/C58H37N/c1-33-29-39(40-22-12-19-38(32-59)35(40)3)30-34(2)51(33)45-27-28-48-54-44(45)24-14-26-47(54)58-53(37-17-8-5-9-18-37)56-46-25-13-23-43-41-20-10-11-21-42(41)49(55(43)46)31-50(56)52(57(48)58)36-15-6-4-7-16-36/h4-31H,1-3H3
• InChIKey: PODBCJPKYWSRRR-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 3-[4-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile?

The IUPAC name of 3-[4-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile (CID 89280877) is 3-[4-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile.

What is the SMILES notation for 3-[4-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile?

The canonical SMILES for 3-[4-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile is Cc1cc(-c2cccc(C#N)c2C)cc(C)c1-c1ccc2c3c(-c4ccccc4)c4cc5c6ccccc6c6cccc(c4c(-c4ccccc4)c3c3cccc1c23)c65.

What is the InChIKey of 3-[4-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile?

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

What are the key properties of 3-[4-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile?

3-[4-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),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 3-[4-(3,15-diphenyl-10-octacyclo[16.10.1.15,9.02,16.04,14.019,24.025,29.013,30]triaconta-1(28),2(16),3,5,7,9,11,13(30),14,17,19,21,23,25(29),26-pentadecaenyl)-3,5-dimethylphenyl]-2-methylbenzonitrile is sourced from PubChem (CID 89280877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).