3,15-bis(3,5-ditert-butylphenyl)octacyclo[18.5.2.15,9.02,16.04,14.017,26.023,27.013,28]octacosa-1(26),2,4(14),5,7,9(28),10,12,15,17,19,23(27),24-tridecaene-21,22-dione

C56H52O2 — CID 11803237

About 3,15-bis(3,5-ditert-butylphenyl)octacyclo[18.5.2.15,9.02,16.04,14.017,26.023,27.013,28]octacosa-1(26),2,4(14),5,7,9(28),10,12,15,17,19,23(27),24-tridecaene-21,22-dione

3,15-bis(3,5-ditert-butylphenyl)octacyclo[18.5.2.15,9.02,16.04,14.017,26.023,27.013,28]octacosa-1(26),2,4(14),5,7,9(28),10,12,15,17,19,23(27),24-tridecaene-21,22-dione (PubChem CID 11803237) has the molecular formula C56H52O2 and a molecular weight of 757.03 g/mol. Its IUPAC name is 3,15-bis(3,5-ditert-butylphenyl)octacyclo[18.5.2.15,9.02,16.04,14.017,26.023,27.013,28]octacosa-1(26),2,4(14),5,7,9(28),10,12,15,17,19,23(27),24-tridecaene-21,22-dione.

Molecular Properties

• Compound Name: 3,15-bis(3,5-ditert-butylphenyl)octacyclo[18.5.2.15,9.02,16.04,14.017,26.023,27.013,28]octacosa-1(26),2,4(14),5,7,9(28),10,12,15,17,19,23(27),24-tridecaene-21,22-dione
• PubChem CID: 11803237
• Molecular Formula: C56H52O2
• Molecular Weight: 757.03 g/mol
• Exact Mass: 756.40
• IUPAC Name: 3,15-bis(3,5-ditert-butylphenyl)octacyclo[18.5.2.15,9.02,16.04,14.017,26.023,27.013,28]octacosa-1(26),2,4(14),5,7,9(28),10,12,15,17,19,23(27),24-tridecaene-21,22-dione
• SMILES: CC(C)(C)c1cc(-c2c3c4cccc5cccc(c3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c6ccc7c(=O)c(=O)c8ccc(c23)c6c87)c54)cc(C(C)(C)C)c1
• InChI: InChI=1S/C56H52O2/c1-53(2,3)32-23-30(24-33(27-32)54(4,5)6)43-47-36-17-13-15-29-16-14-18-37(42(29)36)48(47)44(31-25-34(55(7,8)9)28-35(26-31)56(10,11)12)50-39-20-22-41-46-40(51(57)52(41)58)21-19-38(45(39)46)49(43)50/h13-28H,1-12H3
• InChIKey: APOFJLUKTXJJLW-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.03
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,15-bis(3,5-ditert-butylphenyl)octacyclo[18.5.2.15,9.02,16.04,14.017,26.023,27.013,28]octacosa-1(26),2,4(14),5,7,9(28),10,12,15,17,19,23(27),24-tridecaene-21,22-dione?

The IUPAC name of 3,15-bis(3,5-ditert-butylphenyl)octacyclo[18.5.2.15,9.02,16.04,14.017,26.023,27.013,28]octacosa-1(26),2,4(14),5,7,9(28),10,12,15,17,19,23(27),24-tridecaene-21,22-dione (CID 11803237) is 3,15-bis(3,5-ditert-butylphenyl)octacyclo[18.5.2.15,9.02,16.04,14.017,26.023,27.013,28]octacosa-1(26),2,4(14),5,7,9(28),10,12,15,17,19,23(27),24-tridecaene-21,22-dione.

What is the SMILES notation for 3,15-bis(3,5-ditert-butylphenyl)octacyclo[18.5.2.15,9.02,16.04,14.017,26.023,27.013,28]octacosa-1(26),2,4(14),5,7,9(28),10,12,15,17,19,23(27),24-tridecaene-21,22-dione?

The canonical SMILES for 3,15-bis(3,5-ditert-butylphenyl)octacyclo[18.5.2.15,9.02,16.04,14.017,26.023,27.013,28]octacosa-1(26),2,4(14),5,7,9(28),10,12,15,17,19,23(27),24-tridecaene-21,22-dione is CC(C)(C)c1cc(-c2c3c4cccc5cccc(c3c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3c6ccc7c(=O)c(=O)c8ccc(c23)c6c87)c54)cc(C(C)(C)C)c1.

What is the InChIKey of 3,15-bis(3,5-ditert-butylphenyl)octacyclo[18.5.2.15,9.02,16.04,14.017,26.023,27.013,28]octacosa-1(26),2,4(14),5,7,9(28),10,12,15,17,19,23(27),24-tridecaene-21,22-dione?

The InChIKey is APOFJLUKTXJJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52O2/c1-53(2,3)32-23-30(24-33(27-32)54(4,5)6)43-47-36-17-13-15-29-16-14-18-37(42(29)36)48(47)44(31-25-34(55(7,8)9)28-35(26-31)56(10,11)12)50-39-20-22-41-46-40(51(57)52(41)58)21-19-38(45(39)46)49(43)50/h13-28H,1-12H3.

What are the key properties of 3,15-bis(3,5-ditert-butylphenyl)octacyclo[18.5.2.15,9.02,16.04,14.017,26.023,27.013,28]octacosa-1(26),2,4(14),5,7,9(28),10,12,15,17,19,23(27),24-tridecaene-21,22-dione?

3,15-bis(3,5-ditert-butylphenyl)octacyclo[18.5.2.15,9.02,16.04,14.017,26.023,27.013,28]octacosa-1(26),2,4(14),5,7,9(28),10,12,15,17,19,23(27),24-tridecaene-21,22-dione has a molecular weight of 757.03 g/mol, XLogP of 14.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,15-bis(3,5-ditert-butylphenyl)octacyclo[18.5.2.15,9.02,16.04,14.017,26.023,27.013,28]octacosa-1(26),2,4(14),5,7,9(28),10,12,15,17,19,23(27),24-tridecaene-21,22-dione is sourced from PubChem (CID 11803237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).