2,5-bis(2-naphthalen-1-ylnaphthalen-1-yl)oxane

C45H34O — CID 174748405

IUPAC2,5-bis(2-naphthalen-1-ylnaphthalen-1-yl)oxane
SMILESc1ccc2c(-c3ccc4ccccc4c3C3CCC(c4c(-c5cccc6ccccc56)ccc5ccccc45)OC3)cccc2c1
InChIInChI=1S/C45H34O/c1-5-17-35-30(11-1)15-9-21-39(35)41-26-23-32-13-3-7-19-37(32)44(41)34-25-28-43(46-29-34)45-38-20-8-4-14-33(38)24-27-42(45)40-22-10-16-31-12-2-6-18-36(31)40/h1-24,26-27,34,43H,25,28-29H2
InChIKeyOIVXCGQBATTWQL-UHFFFAOYSA-N
MW590.77 g/mol
LogP12.27
Rot. Bonds4

About 2,5-bis(2-naphthalen-1-ylnaphthalen-1-yl)oxane

2,5-bis(2-naphthalen-1-ylnaphthalen-1-yl)oxane (PubChem CID 174748405) has the molecular formula C45H34O and a molecular weight of 590.77 g/mol. Its IUPAC name is 2,5-bis(2-naphthalen-1-ylnaphthalen-1-yl)oxane.

Molecular Properties

Compound Name2,5-bis(2-naphthalen-1-ylnaphthalen-1-yl)oxane
PubChem CID174748405
Molecular FormulaC45H34O
Molecular Weight590.77 g/mol
Exact Mass590.26
IUPAC Name2,5-bis(2-naphthalen-1-ylnaphthalen-1-yl)oxane
SMILESc1ccc2c(-c3ccc4ccccc4c3C3CCC(c4c(-c5cccc6ccccc56)ccc5ccccc45)OC3)cccc2c1
InChIInChI=1S/C45H34O/c1-5-17-35-30(11-1)15-9-21-39(35)41-26-23-32-13-3-7-19-37(32)44(41)34-25-28-43(46-29-34)45-38-20-8-4-14-33(38)24-27-42(45)40-22-10-16-31-12-2-6-18-36(31)40/h1-24,26-27,34,43H,25,28-29H2
InChIKeyOIVXCGQBATTWQL-UHFFFAOYSA-N
XLogP12.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-naphthalen-1-ylnaphthalen-1-yl)oxane?
The IUPAC name of 2,5-bis(2-naphthalen-1-ylnaphthalen-1-yl)oxane (CID 174748405) is 2,5-bis(2-naphthalen-1-ylnaphthalen-1-yl)oxane.
What is the SMILES notation for 2,5-bis(2-naphthalen-1-ylnaphthalen-1-yl)oxane?
The canonical SMILES for 2,5-bis(2-naphthalen-1-ylnaphthalen-1-yl)oxane is c1ccc2c(-c3ccc4ccccc4c3C3CCC(c4c(-c5cccc6ccccc56)ccc5ccccc45)OC3)cccc2c1.
What is the InChIKey of 2,5-bis(2-naphthalen-1-ylnaphthalen-1-yl)oxane?
The InChIKey is OIVXCGQBATTWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34O/c1-5-17-35-30(11-1)15-9-21-39(35)41-26-23-32-13-3-7-19-37(32)44(41)34-25-28-43(46-29-34)45-38-20-8-4-14-33(38)24-27-42(45)40-22-10-16-31-12-2-6-18-36(31)40/h1-24,26-27,34,43H,25,28-29H2.
What are the key properties of 2,5-bis(2-naphthalen-1-ylnaphthalen-1-yl)oxane?
2,5-bis(2-naphthalen-1-ylnaphthalen-1-yl)oxane has a molecular weight of 590.77 g/mol, XLogP of 12.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-naphthalen-1-ylnaphthalen-1-yl)oxane is sourced from PubChem (CID 174748405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).