9,9-dimethyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene

C44H30O — CID 177127137

IUPAC9,9-dimethyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene
SMILESCC1(C)c2ccccc2Oc2ccc(-c3cccc4c3C3(c5ccccc5-4)c4ccccc4-c4ccc5ccccc5c43)cc21
InChIInChI=1S/C44H30O/c1-43(2)37-20-9-10-21-39(37)45-40-25-23-28(26-38(40)43)30-16-11-17-33-31-14-5-7-18-35(31)44(42(30)33)36-19-8-6-15-32(36)34-24-22-27-12-3-4-13-29(27)41(34)44/h3-26H,1-2H3
InChIKeyKRHNKAZYHHEWMG-UHFFFAOYSA-N
MW574.72 g/mol
LogP11.28
Rot. Bonds1

About 9,9-dimethyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene

9,9-dimethyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene (PubChem CID 177127137) has the molecular formula C44H30O and a molecular weight of 574.72 g/mol. Its IUPAC name is 9,9-dimethyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene.

Molecular Properties

Compound Name9,9-dimethyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene
PubChem CID177127137
Molecular FormulaC44H30O
Molecular Weight574.72 g/mol
Exact Mass574.23
IUPAC Name9,9-dimethyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene
SMILESCC1(C)c2ccccc2Oc2ccc(-c3cccc4c3C3(c5ccccc5-4)c4ccccc4-c4ccc5ccccc5c43)cc21
InChIInChI=1S/C44H30O/c1-43(2)37-20-9-10-21-39(37)45-40-25-23-28(26-38(40)43)30-16-11-17-33-31-14-5-7-18-35(31)44(42(30)33)36-19-8-6-15-32(36)34-24-22-27-12-3-4-13-29(27)41(34)44/h3-26H,1-2H3
InChIKeyKRHNKAZYHHEWMG-UHFFFAOYSA-N
XLogP11.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene?
The IUPAC name of 9,9-dimethyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene (CID 177127137) is 9,9-dimethyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene.
What is the SMILES notation for 9,9-dimethyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene?
The canonical SMILES for 9,9-dimethyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene is CC1(C)c2ccccc2Oc2ccc(-c3cccc4c3C3(c5ccccc5-4)c4ccccc4-c4ccc5ccccc5c43)cc21.
What is the InChIKey of 9,9-dimethyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene?
The InChIKey is KRHNKAZYHHEWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30O/c1-43(2)37-20-9-10-21-39(37)45-40-25-23-28(26-38(40)43)30-16-11-17-33-31-14-5-7-18-35(31)44(42(30)33)36-19-8-6-15-32(36)34-24-22-27-12-3-4-13-29(27)41(34)44/h3-26H,1-2H3.
What are the key properties of 9,9-dimethyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene?
9,9-dimethyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene has a molecular weight of 574.72 g/mol, XLogP of 11.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene is sourced from PubChem (CID 177127137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).