3,3'-dinitro-9,9'-spirobi[fluorene]-2,2'-diol;ethane

C27H20N2O6 — CID 144999063

IUPAC3,3'-dinitro-9,9'-spirobi[fluorene]-2,2'-diol;ethane
SMILESCC.O=[N+]([O-])c1cc2c(cc1O)C1(c3ccccc3-2)c2ccccc2-c2cc([N+](=O)[O-])c(O)cc21
InChIInChI=1S/C25H14N2O6.C2H6/c28-23-11-19-15(9-21(23)26(30)31)13-5-1-3-7-17(13)25(19)18-8-4-2-6-14(18)16-10-22(27(32)33)24(29)12-20(16)25;1-2/h1-12,28-29H;1-2H3
InChIKeyVRZZQXBMNVICLF-UHFFFAOYSA-N
MW468.47 g/mol
LogP6.28
Rot. Bonds2

About 3,3'-dinitro-9,9'-spirobi[fluorene]-2,2'-diol;ethane

3,3'-dinitro-9,9'-spirobi[fluorene]-2,2'-diol;ethane (PubChem CID 144999063) has the molecular formula C27H20N2O6 and a molecular weight of 468.47 g/mol. Its IUPAC name is 3,3'-dinitro-9,9'-spirobi[fluorene]-2,2'-diol;ethane.

Molecular Properties

Compound Name3,3'-dinitro-9,9'-spirobi[fluorene]-2,2'-diol;ethane
PubChem CID144999063
Molecular FormulaC27H20N2O6
Molecular Weight468.47 g/mol
Exact Mass468.13
IUPAC Name3,3'-dinitro-9,9'-spirobi[fluorene]-2,2'-diol;ethane
SMILESCC.O=[N+]([O-])c1cc2c(cc1O)C1(c3ccccc3-2)c2ccccc2-c2cc([N+](=O)[O-])c(O)cc21
InChIInChI=1S/C25H14N2O6.C2H6/c28-23-11-19-15(9-21(23)26(30)31)13-5-1-3-7-17(13)25(19)18-8-4-2-6-14(18)16-10-22(27(32)33)24(29)12-20(16)25;1-2/h1-12,28-29H;1-2H3
InChIKeyVRZZQXBMNVICLF-UHFFFAOYSA-N
XLogP6.28
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(2-nitrophenyl)-9,9-diphenylfluoren-2-ol
CID 163412438
5-[9-(2,4,5-trihydroxyphenyl)fluoren-9-yl]benzene-1,2,4-triol
CID 137364150
2-[9-(2-hydroxyphenyl)fluoren-9-yl]phenol
CID 14438476
4-(4-hydroxy-2-methyl-5-nitrophenyl)-5-methyl-2-nitrophenol
CID 18172665
3-nitronaphthalen-2-ol
CID 15859501
9-methyl-9-(2-nitrophenyl)fluorene
CID 129293080
9,9-dimethyl-3-(2-nitrophenyl)fluorene
CID 134530448
ethane;2-nitro-4-phenylphenol
CID 142062484
methanol;2-nitrophenol
CID 157303764
ethane;naphthalene;9,9'-spirobi[fluorene]
CID 162036420
2,6-dimethyl-9,9'-spirobi[fluorene];3,3'-dimethyl-9,9'-spirobi[fluorene];ethane
CID 159071810
3'-(5-chloro-2-fluorophenyl)-9,9'-spirobi[fluorene]-2'-ol
CID 145358393

Frequently Asked Questions

What is the IUPAC name of 3,3'-dinitro-9,9'-spirobi[fluorene]-2,2'-diol;ethane?
The IUPAC name of 3,3'-dinitro-9,9'-spirobi[fluorene]-2,2'-diol;ethane (CID 144999063) is 3,3'-dinitro-9,9'-spirobi[fluorene]-2,2'-diol;ethane.
What is the SMILES notation for 3,3'-dinitro-9,9'-spirobi[fluorene]-2,2'-diol;ethane?
The canonical SMILES for 3,3'-dinitro-9,9'-spirobi[fluorene]-2,2'-diol;ethane is CC.O=[N+]([O-])c1cc2c(cc1O)C1(c3ccccc3-2)c2ccccc2-c2cc([N+](=O)[O-])c(O)cc21.
What is the InChIKey of 3,3'-dinitro-9,9'-spirobi[fluorene]-2,2'-diol;ethane?
The InChIKey is VRZZQXBMNVICLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N2O6.C2H6/c28-23-11-19-15(9-21(23)26(30)31)13-5-1-3-7-17(13)25(19)18-8-4-2-6-14(18)16-10-22(27(32)33)24(29)12-20(16)25;1-2/h1-12,28-29H;1-2H3.
What are the key properties of 3,3'-dinitro-9,9'-spirobi[fluorene]-2,2'-diol;ethane?
3,3'-dinitro-9,9'-spirobi[fluorene]-2,2'-diol;ethane has a molecular weight of 468.47 g/mol, XLogP of 6.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3'-dinitro-9,9'-spirobi[fluorene]-2,2'-diol;ethane is sourced from PubChem (CID 144999063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).