methane;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-diol

C46H56O4 — CID 159547602

IUPACmethane;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-diol
SMILESC.C.CC1(C)CC2(CC(C)(C)c3cccc(C=O)c32)c2c(C=O)cccc21.CC1(C)CC2(CC(C)(C)c3cccc(O)c32)c2c(O)cccc21
InChIInChI=1S/C23H24O2.C21H24O2.2CH4/c1-21(2)13-23(19-15(11-24)7-5-9-17(19)21)14-22(3,4)18-10-6-8-16(12-25)20(18)23;1-19(2)11-21(17-13(19)7-5-9-15(17)22)12-20(3,4)14-8-6-10-16(23)18(14)21;;/h5-12H,13-14H2,1-4H3;5-10,22-23H,11-12H2,1-4H3;2*1H4
InChIKeyMEZLITJXKJBROB-UHFFFAOYSA-N
MW672.95 g/mol
LogP10.98
Rot. Bonds2

About methane;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-diol

methane;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-diol (PubChem CID 159547602) has the molecular formula C46H56O4 and a molecular weight of 672.95 g/mol. Its IUPAC name is methane;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-diol.

Molecular Properties

Compound Namemethane;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-diol
PubChem CID159547602
Molecular FormulaC46H56O4
Molecular Weight672.95 g/mol
Exact Mass672.42
IUPAC Namemethane;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-diol
SMILESC.C.CC1(C)CC2(CC(C)(C)c3cccc(C=O)c32)c2c(C=O)cccc21.CC1(C)CC2(CC(C)(C)c3cccc(O)c32)c2c(O)cccc21
InChIInChI=1S/C23H24O2.C21H24O2.2CH4/c1-21(2)13-23(19-15(11-24)7-5-9-17(19)21)14-22(3,4)18-10-6-8-16(12-25)20(18)23;1-19(2)11-21(17-13(19)7-5-9-15(17)22)12-20(3,4)14-8-6-10-16(23)18(14)21;;/h5-12H,13-14H2,1-4H3;5-10,22-23H,11-12H2,1-4H3;2*1H4
InChIKeyMEZLITJXKJBROB-UHFFFAOYSA-N
XLogP10.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.95
LogP ≤ 510.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methane;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-diol with MolForge

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Related Compounds

5,5'-dihydroxy-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde
CID 138963306
6-Hydroxy-7-phenylindan-1-one
CID 139118666
Benzene;bis(2,2-bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione)
CID 139144573
2,2-Bis(4-hydroxy-3-phenylphenyl)indene-1,3-dione;ethanol
CID 139144575
2,4-ditert-butylphenol;(2E)-2-(2,3-dihydroinden-1-ylidene)-3H-inden-1-one
CID 139155419
1,3,5-Tris(30-t-butyl40-hydroxy-50-formyl-phenyl)benzene
CID 162639597
5-Hydroxyspiro[benzo[c]fluorene-7,14'-tetracyclo[9.2.1.05,13.07,12]tetradeca-1,3,5(13),7(12),8,10-hexaene]-6'-one
CID 20720294
2-(3,5-Ditert-butyl-4-hydroxyphenyl)-3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-3-oxo-1,2-dihydroinden-1-yl]-2,3-dihydroinden-1-one
CID 21924788
3-(4-carboxyphenyl)-1,1,3-trimethyl-2H-indene-5-carboxylic acid;phenol
CID 23456846
2-Tert-butyl-6-[1-(3-tert-butyl-2-formyl-5-methylphenyl)-2,2-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)pentyl]-4-methylbenzaldehyde
CID 57304857
2-[[3-Cyclohexyl-5-[1-[3-cyclohexyl-5-[(2-formyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]cyclohexyl]-2-hydroxyphenyl]methyl]-5-hydroxybenzaldehyde
CID 57621561
5,5'-dihydroxy-6-methyl-6'-(7-methyl-9-oxofluoren-2-yl)-3,3'-spirobi[2H-indene]-1,1,1',1'-tetracarboxylic acid
CID 57832224

Frequently Asked Questions

What is the IUPAC name of methane;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-diol?
The IUPAC name of methane;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-diol (CID 159547602) is methane;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-diol.
What is the SMILES notation for methane;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-diol?
The canonical SMILES for methane;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-diol is C.C.CC1(C)CC2(CC(C)(C)c3cccc(C=O)c32)c2c(C=O)cccc21.CC1(C)CC2(CC(C)(C)c3cccc(O)c32)c2c(O)cccc21.
What is the InChIKey of methane;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-diol?
The InChIKey is MEZLITJXKJBROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O2.C21H24O2.2CH4/c1-21(2)13-23(19-15(11-24)7-5-9-17(19)21)14-22(3,4)18-10-6-8-16(12-25)20(18)23;1-19(2)11-21(17-13(19)7-5-9-15(17)22)12-20(3,4)14-8-6-10-16(23)18(14)21;;/h5-12H,13-14H2,1-4H3;5-10,22-23H,11-12H2,1-4H3;2*1H4.
What are the key properties of methane;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-diol?
methane;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-diol has a molecular weight of 672.95 g/mol, XLogP of 10.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde;1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4,4'-diol is sourced from PubChem (CID 159547602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).