5,18-bis(2,4,6-trimethylphenyl)tetradecacyclo[23.15.1.14,36.06,35.09,34.012,33.014,31.017,30.019,28.022,27.026,39.029,38.032,37.040,42]dotetraconta-1(40),2,4,6(35),7,9(34),10,12,14(31),15,17,19(28),20,22(27),23,25(41),26(39),29,32,36(42),37-henicosaene

C60H36 — CID 162496778

About 5,18-bis(2,4,6-trimethylphenyl)tetradecacyclo[23.15.1.14,36.06,35.09,34.012,33.014,31.017,30.019,28.022,27.026,39.029,38.032,37.040,42]dotetraconta-1(40),2,4,6(35),7,9(34),10,12,14(31),15,17,19(28),20,22(27),23,25(41),26(39),29,32,36(42),37-henicosaene

5,18-bis(2,4,6-trimethylphenyl)tetradecacyclo[23.15.1.14,36.06,35.09,34.012,33.014,31.017,30.019,28.022,27.026,39.029,38.032,37.040,42]dotetraconta-1(40),2,4,6(35),7,9(34),10,12,14(31),15,17,19(28),20,22(27),23,25(41),26(39),29,32,36(42),37-henicosaene (PubChem CID 162496778) has the molecular formula C60H36 and a molecular weight of 756.95 g/mol. Its IUPAC name is 5,18-bis(2,4,6-trimethylphenyl)tetradecacyclo[23.15.1.14,36.06,35.09,34.012,33.014,31.017,30.019,28.022,27.026,39.029,38.032,37.040,42]dotetraconta-1(40),2,4,6(35),7,9(34),10,12,14(31),15,17,19(28),20,22(27),23,25(41),26(39),29,32,36(42),37-henicosaene.

Molecular Properties

• Compound Name: 5,18-bis(2,4,6-trimethylphenyl)tetradecacyclo[23.15.1.14,36.06,35.09,34.012,33.014,31.017,30.019,28.022,27.026,39.029,38.032,37.040,42]dotetraconta-1(40),2,4,6(35),7,9(34),10,12,14(31),15,17,19(28),20,22(27),23,25(41),26(39),29,32,36(42),37-henicosaene
• PubChem CID: 162496778
• Molecular Formula: C60H36
• Molecular Weight: 756.95 g/mol
• Exact Mass: 756.28
• IUPAC Name: 5,18-bis(2,4,6-trimethylphenyl)tetradecacyclo[23.15.1.14,36.06,35.09,34.012,33.014,31.017,30.019,28.022,27.026,39.029,38.032,37.040,42]dotetraconta-1(40),2,4,6(35),7,9(34),10,12,14(31),15,17,19(28),20,22(27),23,25(41),26(39),29,32,36(42),37-henicosaene
• SMILES: Cc1cc(C)c(-c2c3ccc4ccc5cc6ccc7c(-c8c(C)cc(C)cc8C)c8ccc9ccc%10cc%11ccc2c2c%11c%11c%10c9c8c8c7c6c6c5c4c3c2c6c%118)c(C)c1
• InChI: InChI=1S/C60H36/c1-25-19-27(3)41(28(4)20-25)49-37-15-11-31-7-9-33-24-36-14-18-40-50(42-29(5)21-26(2)22-30(42)6)38-16-12-32-8-10-34-23-35-13-17-39(49)53-47(35)55-46(34)44(32)52(38)58-54(40)48(36)56-45(33)43(31)51(37)57(53)59(56)60(55)58/h7-24H,1-6H3
• InChIKey: RUKJQONNEHGGLZ-UHFFFAOYSA-N
• XLogP: 17.37
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.95
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,18-bis(2,4,6-trimethylphenyl)tetradecacyclo[23.15.1.14,36.06,35.09,34.012,33.014,31.017,30.019,28.022,27.026,39.029,38.032,37.040,42]dotetraconta-1(40),2,4,6(35),7,9(34),10,12,14(31),15,17,19(28),20,22(27),23,25(41),26(39),29,32,36(42),37-henicosaene?

The IUPAC name of 5,18-bis(2,4,6-trimethylphenyl)tetradecacyclo[23.15.1.14,36.06,35.09,34.012,33.014,31.017,30.019,28.022,27.026,39.029,38.032,37.040,42]dotetraconta-1(40),2,4,6(35),7,9(34),10,12,14(31),15,17,19(28),20,22(27),23,25(41),26(39),29,32,36(42),37-henicosaene (CID 162496778) is 5,18-bis(2,4,6-trimethylphenyl)tetradecacyclo[23.15.1.14,36.06,35.09,34.012,33.014,31.017,30.019,28.022,27.026,39.029,38.032,37.040,42]dotetraconta-1(40),2,4,6(35),7,9(34),10,12,14(31),15,17,19(28),20,22(27),23,25(41),26(39),29,32,36(42),37-henicosaene.

What is the SMILES notation for 5,18-bis(2,4,6-trimethylphenyl)tetradecacyclo[23.15.1.14,36.06,35.09,34.012,33.014,31.017,30.019,28.022,27.026,39.029,38.032,37.040,42]dotetraconta-1(40),2,4,6(35),7,9(34),10,12,14(31),15,17,19(28),20,22(27),23,25(41),26(39),29,32,36(42),37-henicosaene?

The canonical SMILES for 5,18-bis(2,4,6-trimethylphenyl)tetradecacyclo[23.15.1.14,36.06,35.09,34.012,33.014,31.017,30.019,28.022,27.026,39.029,38.032,37.040,42]dotetraconta-1(40),2,4,6(35),7,9(34),10,12,14(31),15,17,19(28),20,22(27),23,25(41),26(39),29,32,36(42),37-henicosaene is Cc1cc(C)c(-c2c3ccc4ccc5cc6ccc7c(-c8c(C)cc(C)cc8C)c8ccc9ccc%10cc%11ccc2c2c%11c%11c%10c9c8c8c7c6c6c5c4c3c2c6c%118)c(C)c1.

What is the InChIKey of 5,18-bis(2,4,6-trimethylphenyl)tetradecacyclo[23.15.1.14,36.06,35.09,34.012,33.014,31.017,30.019,28.022,27.026,39.029,38.032,37.040,42]dotetraconta-1(40),2,4,6(35),7,9(34),10,12,14(31),15,17,19(28),20,22(27),23,25(41),26(39),29,32,36(42),37-henicosaene?

The InChIKey is RUKJQONNEHGGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36/c1-25-19-27(3)41(28(4)20-25)49-37-15-11-31-7-9-33-24-36-14-18-40-50(42-29(5)21-26(2)22-30(42)6)38-16-12-32-8-10-34-23-35-13-17-39(49)53-47(35)55-46(34)44(32)52(38)58-54(40)48(36)56-45(33)43(31)51(37)57(53)59(56)60(55)58/h7-24H,1-6H3.

What are the key properties of 5,18-bis(2,4,6-trimethylphenyl)tetradecacyclo[23.15.1.14,36.06,35.09,34.012,33.014,31.017,30.019,28.022,27.026,39.029,38.032,37.040,42]dotetraconta-1(40),2,4,6(35),7,9(34),10,12,14(31),15,17,19(28),20,22(27),23,25(41),26(39),29,32,36(42),37-henicosaene?

5,18-bis(2,4,6-trimethylphenyl)tetradecacyclo[23.15.1.14,36.06,35.09,34.012,33.014,31.017,30.019,28.022,27.026,39.029,38.032,37.040,42]dotetraconta-1(40),2,4,6(35),7,9(34),10,12,14(31),15,17,19(28),20,22(27),23,25(41),26(39),29,32,36(42),37-henicosaene has a molecular weight of 756.95 g/mol, XLogP of 17.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5,18-bis(2,4,6-trimethylphenyl)tetradecacyclo[23.15.1.14,36.06,35.09,34.012,33.014,31.017,30.019,28.022,27.026,39.029,38.032,37.040,42]dotetraconta-1(40),2,4,6(35),7,9(34),10,12,14(31),15,17,19(28),20,22(27),23,25(41),26(39),29,32,36(42),37-henicosaene is sourced from PubChem (CID 162496778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).