8-(2,6-dimethylphenyl)-21,22-dimethyl-3-phenyl-15-(2-phenylphenyl)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(24),20,22,25(29),26-pentadecaene

C58H40 — CID 58068102

About 8-(2,6-dimethylphenyl)-21,22-dimethyl-3-phenyl-15-(2-phenylphenyl)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(24),20,22,25(29),26-pentadecaene

8-(2,6-dimethylphenyl)-21,22-dimethyl-3-phenyl-15-(2-phenylphenyl)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(24),20,22,25(29),26-pentadecaene (PubChem CID 58068102) has the molecular formula C58H40 and a molecular weight of 736.96 g/mol. Its IUPAC name is 8-(2,6-dimethylphenyl)-21,22-dimethyl-3-phenyl-15-(2-phenylphenyl)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(24),20,22,25(29),26-pentadecaene.

Molecular Properties

• Compound Name: 8-(2,6-dimethylphenyl)-21,22-dimethyl-3-phenyl-15-(2-phenylphenyl)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(24),20,22,25(29),26-pentadecaene
• PubChem CID: 58068102
• Molecular Formula: C58H40
• Molecular Weight: 736.96 g/mol
• Exact Mass: 736.31
• IUPAC Name: 8-(2,6-dimethylphenyl)-21,22-dimethyl-3-phenyl-15-(2-phenylphenyl)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(24),20,22,25(29),26-pentadecaene
• SMILES: Cc1cc2c(cc1C)c1cc3c(-c4ccccc4-c4ccccc4)c4c5cccc6c(-c7c(C)cccc7C)ccc(c4c(-c4ccccc4)c3c3cccc2c13)c65
• InChI: InChI=1S/C58H40/c1-33-16-13-17-34(2)51(33)43-28-29-46-53-41(43)24-14-27-45(53)58-55(40-23-12-11-22-39(40)37-18-7-5-8-19-37)50-32-49-48-31-36(4)35(3)30-47(48)42-25-15-26-44(54(42)49)56(50)52(57(46)58)38-20-9-6-10-21-38/h5-32H,1-4H3
• InChIKey: MDCAZAWXYRUQBM-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.96
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dimethylphenyl)-21,22-dimethyl-3-phenyl-15-(2-phenylphenyl)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(24),20,22,25(29),26-pentadecaene?

The IUPAC name of 8-(2,6-dimethylphenyl)-21,22-dimethyl-3-phenyl-15-(2-phenylphenyl)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(24),20,22,25(29),26-pentadecaene (CID 58068102) is 8-(2,6-dimethylphenyl)-21,22-dimethyl-3-phenyl-15-(2-phenylphenyl)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(24),20,22,25(29),26-pentadecaene.

What is the SMILES notation for 8-(2,6-dimethylphenyl)-21,22-dimethyl-3-phenyl-15-(2-phenylphenyl)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(24),20,22,25(29),26-pentadecaene?

The canonical SMILES for 8-(2,6-dimethylphenyl)-21,22-dimethyl-3-phenyl-15-(2-phenylphenyl)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(24),20,22,25(29),26-pentadecaene is Cc1cc2c(cc1C)c1cc3c(-c4ccccc4-c4ccccc4)c4c5cccc6c(-c7c(C)cccc7C)ccc(c4c(-c4ccccc4)c3c3cccc2c13)c65.

What is the InChIKey of 8-(2,6-dimethylphenyl)-21,22-dimethyl-3-phenyl-15-(2-phenylphenyl)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(24),20,22,25(29),26-pentadecaene?

The InChIKey is MDCAZAWXYRUQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40/c1-33-16-13-17-34(2)51(33)43-28-29-46-53-41(43)24-14-27-45(53)58-55(40-23-12-11-22-39(40)37-18-7-5-8-19-37)50-32-49-48-31-36(4)35(3)30-47(48)42-25-15-26-44(54(42)49)56(50)52(57(46)58)38-20-9-6-10-21-38/h5-32H,1-4H3.

What are the key properties of 8-(2,6-dimethylphenyl)-21,22-dimethyl-3-phenyl-15-(2-phenylphenyl)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(24),20,22,25(29),26-pentadecaene?

8-(2,6-dimethylphenyl)-21,22-dimethyl-3-phenyl-15-(2-phenylphenyl)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(24),20,22,25(29),26-pentadecaene has a molecular weight of 736.96 g/mol, XLogP of 16.54, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,6-dimethylphenyl)-21,22-dimethyl-3-phenyl-15-(2-phenylphenyl)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(24),20,22,25(29),26-pentadecaene is sourced from PubChem (CID 58068102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).