5,9-diphenylhexacyclo[15.3.1.02,6.07,20.010,19.013,18]henicosa-1(21),2,4,6,9,11,13(18),14,16,19-decaen-8-one

C33H18O — CID 86684982

About 5,9-diphenylhexacyclo[15.3.1.02,6.07,20.010,19.013,18]henicosa-1(21),2,4,6,9,11,13(18),14,16,19-decaen-8-one

5,9-diphenylhexacyclo[15.3.1.02,6.07,20.010,19.013,18]henicosa-1(21),2,4,6,9,11,13(18),14,16,19-decaen-8-one (PubChem CID 86684982) has the molecular formula C33H18O and a molecular weight of 430.51 g/mol. Its IUPAC name is 5,9-diphenylhexacyclo[15.3.1.02,6.07,20.010,19.013,18]henicosa-1(21),2,4,6,9,11,13(18),14,16,19-decaen-8-one.

Molecular Properties

• Compound Name: 5,9-diphenylhexacyclo[15.3.1.02,6.07,20.010,19.013,18]henicosa-1(21),2,4,6,9,11,13(18),14,16,19-decaen-8-one
• PubChem CID: 86684982
• Molecular Formula: C33H18O
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.14
• IUPAC Name: 5,9-diphenylhexacyclo[15.3.1.02,6.07,20.010,19.013,18]henicosa-1(21),2,4,6,9,11,13(18),14,16,19-decaen-8-one
• SMILES: O=c1c(-c2ccccc2)c2ccc3cccc4cc5c6ccc(-c7ccccc7)c6c1c5c2c34
• InChI: InChI=1S/C33H18O/c34-33-28(20-10-5-2-6-11-20)25-15-14-21-12-7-13-22-18-26-24-17-16-23(19-8-3-1-4-9-19)29(24)32(33)31(26)30(25)27(21)22/h1-18H
• InChIKey: XPPNLGDIAZBORF-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	8.46
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 5,9-diphenylhexacyclo[15.3.1.02,6.07,20.010,19.013,18]henicosa-1(21),2,4,6,9,11,13(18),14,16,19-decaen-8-one?

The IUPAC name of 5,9-diphenylhexacyclo[15.3.1.02,6.07,20.010,19.013,18]henicosa-1(21),2,4,6,9,11,13(18),14,16,19-decaen-8-one (CID 86684982) is 5,9-diphenylhexacyclo[15.3.1.02,6.07,20.010,19.013,18]henicosa-1(21),2,4,6,9,11,13(18),14,16,19-decaen-8-one.

What is the SMILES notation for 5,9-diphenylhexacyclo[15.3.1.02,6.07,20.010,19.013,18]henicosa-1(21),2,4,6,9,11,13(18),14,16,19-decaen-8-one?

The canonical SMILES for 5,9-diphenylhexacyclo[15.3.1.02,6.07,20.010,19.013,18]henicosa-1(21),2,4,6,9,11,13(18),14,16,19-decaen-8-one is O=c1c(-c2ccccc2)c2ccc3cccc4cc5c6ccc(-c7ccccc7)c6c1c5c2c34.

What is the InChIKey of 5,9-diphenylhexacyclo[15.3.1.02,6.07,20.010,19.013,18]henicosa-1(21),2,4,6,9,11,13(18),14,16,19-decaen-8-one?

The InChIKey is XPPNLGDIAZBORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18O/c34-33-28(20-10-5-2-6-11-20)25-15-14-21-12-7-13-22-18-26-24-17-16-23(19-8-3-1-4-9-19)29(24)32(33)31(26)30(25)27(21)22/h1-18H.

What are the key properties of 5,9-diphenylhexacyclo[15.3.1.02,6.07,20.010,19.013,18]henicosa-1(21),2,4,6,9,11,13(18),14,16,19-decaen-8-one?

5,9-diphenylhexacyclo[15.3.1.02,6.07,20.010,19.013,18]henicosa-1(21),2,4,6,9,11,13(18),14,16,19-decaen-8-one has a molecular weight of 430.51 g/mol, XLogP of 8.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,9-diphenylhexacyclo[15.3.1.02,6.07,20.010,19.013,18]henicosa-1(21),2,4,6,9,11,13(18),14,16,19-decaen-8-one is sourced from PubChem (CID 86684982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).