3,3,6,6,9-pentamethyl-9-(4-nitrophenyl)-4,5-dihydroxanthene-1,8-diol

C24H27NO5 — CID 1275152

IUPAC3,3,6,6,9-pentamethyl-9-(4-nitrophenyl)-4,5-dihydroxanthene-1,8-diol
SMILESCC1(C)C=C(O)C2=C(C1)OC1=C(C(O)=CC(C)(C)C1)C2(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H27NO5/c1-22(2)10-16(26)20-18(12-22)30-19-13-23(3,4)11-17(27)21(19)24(20,5)14-6-8-15(9-7-14)25(28)29/h6-11,26-27H,12-13H2,1-5H3
InChIKeyCSUTUECOPAWSKF-UHFFFAOYSA-N
MW409.48 g/mol
LogP6.13
Rot. Bonds2

About 3,3,6,6,9-pentamethyl-9-(4-nitrophenyl)-4,5-dihydroxanthene-1,8-diol

3,3,6,6,9-pentamethyl-9-(4-nitrophenyl)-4,5-dihydroxanthene-1,8-diol (PubChem CID 1275152) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 3,3,6,6,9-pentamethyl-9-(4-nitrophenyl)-4,5-dihydroxanthene-1,8-diol.

Molecular Properties

Compound Name3,3,6,6,9-pentamethyl-9-(4-nitrophenyl)-4,5-dihydroxanthene-1,8-diol
PubChem CID1275152
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name3,3,6,6,9-pentamethyl-9-(4-nitrophenyl)-4,5-dihydroxanthene-1,8-diol
SMILESCC1(C)C=C(O)C2=C(C1)OC1=C(C(O)=CC(C)(C)C1)C2(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H27NO5/c1-22(2)10-16(26)20-18(12-22)30-19-13-23(3,4)11-17(27)21(19)24(20,5)14-6-8-15(9-7-14)25(28)29/h6-11,26-27H,12-13H2,1-5H3
InChIKeyCSUTUECOPAWSKF-UHFFFAOYSA-N
XLogP6.13
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.48
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,6,6-Trimethyl-2-methylidene-1-[(4-nitrophenyl)methyl]cyclohex-3-en-1-ol
CID 10517398
5,5,8a-trimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-7,8-dihydro-6H-chromene
CID 14396301
2,6-Ditert-butyl-5-[(4-nitrophenyl)methyl]-4-sulfinylcyclohexa-1,5-dien-1-ol
CID 22629978
2,6-Ditert-butyl-3-[(4-nitrophenyl)methyl]-4-sulfinylcyclohexa-1,5-dien-1-ol
CID 140412475
9-(2-nitrophenyl)-2,3,4,5,6,7,8,9-octahydro-1H-xanthene
CID 141064235
1-[(4-Nitrophenyl)methyl]-4-propylcyclohexa-2,4-dien-1-ol
CID 152367558
3-Methyl-3-(4-nitrophenyl)pentane-1,5-diol
CID 156824681
1-[2-Methyl-1-(4-nitrophenyl)butan-2-yl]-4a,8a-dihydronaphthalen-2-ol
CID 163449122
8a-methyl-8-(2-nitrophenyl)-8H-naphthalen-2-ol
CID 163786279
(2R)-3,3-dimethyl-2-(4-nitrophenyl)butan-2-ol
CID 173162026
4-[1-(4-Nitrosophenyl)cyclododecyl]cyclohexa-1,3-dien-1-ol
CID 174328101
(2S)-3,3-dimethyl-2-(4-nitrophenyl)butan-2-ol
CID 175005852

Frequently Asked Questions

What is the IUPAC name of 3,3,6,6,9-pentamethyl-9-(4-nitrophenyl)-4,5-dihydroxanthene-1,8-diol?
The IUPAC name of 3,3,6,6,9-pentamethyl-9-(4-nitrophenyl)-4,5-dihydroxanthene-1,8-diol (CID 1275152) is 3,3,6,6,9-pentamethyl-9-(4-nitrophenyl)-4,5-dihydroxanthene-1,8-diol.
What is the SMILES notation for 3,3,6,6,9-pentamethyl-9-(4-nitrophenyl)-4,5-dihydroxanthene-1,8-diol?
The canonical SMILES for 3,3,6,6,9-pentamethyl-9-(4-nitrophenyl)-4,5-dihydroxanthene-1,8-diol is CC1(C)C=C(O)C2=C(C1)OC1=C(C(O)=CC(C)(C)C1)C2(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,3,6,6,9-pentamethyl-9-(4-nitrophenyl)-4,5-dihydroxanthene-1,8-diol?
The InChIKey is CSUTUECOPAWSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-22(2)10-16(26)20-18(12-22)30-19-13-23(3,4)11-17(27)21(19)24(20,5)14-6-8-15(9-7-14)25(28)29/h6-11,26-27H,12-13H2,1-5H3.
What are the key properties of 3,3,6,6,9-pentamethyl-9-(4-nitrophenyl)-4,5-dihydroxanthene-1,8-diol?
3,3,6,6,9-pentamethyl-9-(4-nitrophenyl)-4,5-dihydroxanthene-1,8-diol has a molecular weight of 409.48 g/mol, XLogP of 6.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6,9-pentamethyl-9-(4-nitrophenyl)-4,5-dihydroxanthene-1,8-diol is sourced from PubChem (CID 1275152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).