2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)spiro[fluorene-9,9'-xanthene]

C41H24O2 — CID 170037139

About 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)spiro[fluorene-9,9'-xanthene]

2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)spiro[fluorene-9,9'-xanthene] (PubChem CID 170037139) has the molecular formula C41H24O2 and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)spiro[fluorene-9,9'-xanthene].

Molecular Properties

• Compound Name: 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)spiro[fluorene-9,9'-xanthene]
• PubChem CID: 170037139
• Molecular Formula: C41H24O2
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.18
• IUPAC Name: 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)spiro[fluorene-9,9'-xanthene]
• SMILES: c1ccc2c(c1)Oc1ccc(-c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3ccccc3-4)c3cccc-2c13
• InChI: InChI=1S/C41H24O2/c1-3-14-32-27(10-1)28-21-20-25(24-35(28)41(32)33-15-4-7-18-37(33)43-38-19-8-5-16-34(38)41)26-22-23-39-40-30(26)12-9-13-31(40)29-11-2-6-17-36(29)42-39/h1-24H
• InChIKey: JCVAQSCYMJNBPL-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)spiro[fluorene-9,9'-xanthene]?

The IUPAC name of 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)spiro[fluorene-9,9'-xanthene] (CID 170037139) is 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)spiro[fluorene-9,9'-xanthene].

What is the SMILES notation for 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)spiro[fluorene-9,9'-xanthene]?

The canonical SMILES for 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)spiro[fluorene-9,9'-xanthene] is c1ccc2c(c1)Oc1ccc(-c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3ccccc3-4)c3cccc-2c13.

What is the InChIKey of 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)spiro[fluorene-9,9'-xanthene]?

The InChIKey is JCVAQSCYMJNBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24O2/c1-3-14-32-27(10-1)28-21-20-25(24-35(28)41(32)33-15-4-7-18-37(33)43-38-19-8-5-16-34(38)41)26-22-23-39-40-30(26)12-9-13-31(40)29-11-2-6-17-36(29)42-39/h1-24H.

What are the key properties of 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)spiro[fluorene-9,9'-xanthene]?

2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)spiro[fluorene-9,9'-xanthene] has a molecular weight of 548.64 g/mol, XLogP of 10.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)spiro[fluorene-9,9'-xanthene] is sourced from PubChem (CID 170037139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).