2,16-bis(4-ethylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene

C42H30O2 — CID 118151067

About 2,16-bis(4-ethylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene

2,16-bis(4-ethylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene (PubChem CID 118151067) has the molecular formula C42H30O2 and a molecular weight of 566.70 g/mol. Its IUPAC name is 2,16-bis(4-ethylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 2,16-bis(4-ethylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
• PubChem CID: 118151067
• Molecular Formula: C42H30O2
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.22
• IUPAC Name: 2,16-bis(4-ethylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
• SMILES: CCc1ccc(-c2c3oc4cc5ccccc5cc4c3c(-c3ccc(CC)cc3)c3oc4cc5ccccc5cc4c23)cc1
• InChI: InChI=1S/C42H30O2/c1-3-25-13-17-27(18-14-25)37-39-33-21-29-9-5-7-11-31(29)23-35(33)44-42(39)38(28-19-15-26(4-2)16-20-28)40-34-22-30-10-6-8-12-32(30)24-36(34)43-41(37)40/h5-24H,3-4H2,1-2H3
• InChIKey: RNHLSRZKMXNXOK-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2,16-bis(4-ethylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene?

The IUPAC name of 2,16-bis(4-ethylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene (CID 118151067) is 2,16-bis(4-ethylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene.

What is the SMILES notation for 2,16-bis(4-ethylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene?

The canonical SMILES for 2,16-bis(4-ethylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene is CCc1ccc(-c2c3oc4cc5ccccc5cc4c3c(-c3ccc(CC)cc3)c3oc4cc5ccccc5cc4c23)cc1.

What is the InChIKey of 2,16-bis(4-ethylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene?

The InChIKey is RNHLSRZKMXNXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30O2/c1-3-25-13-17-27(18-14-25)37-39-33-21-29-9-5-7-11-31(29)23-35(33)44-42(39)38(28-19-15-26(4-2)16-20-28)40-34-22-30-10-6-8-12-32(30)24-36(34)43-41(37)40/h5-24H,3-4H2,1-2H3.

What are the key properties of 2,16-bis(4-ethylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene?

2,16-bis(4-ethylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene has a molecular weight of 566.70 g/mol, XLogP of 12.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,16-bis(4-ethylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene is sourced from PubChem (CID 118151067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).