3-(3-methylbutan-2-yl)-6-methylidene-9-(2-methylphenyl)xanthene

C26H26O — CID 123715715

IUPAC3-(3-methylbutan-2-yl)-6-methylidene-9-(2-methylphenyl)xanthene
SMILESC=c1ccc2c(c1)Oc1cc(C(C)C(C)C)ccc1C=2c1ccccc1C
InChIInChI=1S/C26H26O/c1-16(2)19(5)20-11-13-23-25(15-20)27-24-14-17(3)10-12-22(24)26(23)21-9-7-6-8-18(21)4/h6-16,19H,3H2,1-2,4-5H3
InChIKeyNWBHABPKLOMVPU-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.52
Rot. Bonds3

About 3-(3-methylbutan-2-yl)-6-methylidene-9-(2-methylphenyl)xanthene

3-(3-methylbutan-2-yl)-6-methylidene-9-(2-methylphenyl)xanthene (PubChem CID 123715715) has the molecular formula C26H26O and a molecular weight of 354.49 g/mol. Its IUPAC name is 3-(3-methylbutan-2-yl)-6-methylidene-9-(2-methylphenyl)xanthene.

Molecular Properties

Compound Name3-(3-methylbutan-2-yl)-6-methylidene-9-(2-methylphenyl)xanthene
PubChem CID123715715
Molecular FormulaC26H26O
Molecular Weight354.49 g/mol
Exact Mass354.20
IUPAC Name3-(3-methylbutan-2-yl)-6-methylidene-9-(2-methylphenyl)xanthene
SMILESC=c1ccc2c(c1)Oc1cc(C(C)C(C)C)ccc1C=2c1ccccc1C
InChIInChI=1S/C26H26O/c1-16(2)19(5)20-11-13-23-25(15-20)27-24-14-17(3)10-12-22(24)26(23)21-9-7-6-8-18(21)4/h6-16,19H,3H2,1-2,4-5H3
InChIKeyNWBHABPKLOMVPU-UHFFFAOYSA-N
XLogP5.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutan-2-yl)-6-methylidene-9-(2-methylphenyl)xanthene?
The IUPAC name of 3-(3-methylbutan-2-yl)-6-methylidene-9-(2-methylphenyl)xanthene (CID 123715715) is 3-(3-methylbutan-2-yl)-6-methylidene-9-(2-methylphenyl)xanthene.
What is the SMILES notation for 3-(3-methylbutan-2-yl)-6-methylidene-9-(2-methylphenyl)xanthene?
The canonical SMILES for 3-(3-methylbutan-2-yl)-6-methylidene-9-(2-methylphenyl)xanthene is C=c1ccc2c(c1)Oc1cc(C(C)C(C)C)ccc1C=2c1ccccc1C.
What is the InChIKey of 3-(3-methylbutan-2-yl)-6-methylidene-9-(2-methylphenyl)xanthene?
The InChIKey is NWBHABPKLOMVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O/c1-16(2)19(5)20-11-13-23-25(15-20)27-24-14-17(3)10-12-22(24)26(23)21-9-7-6-8-18(21)4/h6-16,19H,3H2,1-2,4-5H3.
What are the key properties of 3-(3-methylbutan-2-yl)-6-methylidene-9-(2-methylphenyl)xanthene?
3-(3-methylbutan-2-yl)-6-methylidene-9-(2-methylphenyl)xanthene has a molecular weight of 354.49 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutan-2-yl)-6-methylidene-9-(2-methylphenyl)xanthene is sourced from PubChem (CID 123715715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).