1,1,1',1',6,6'-hexamethyl-5,5'-bis(phenylmethoxy)-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde

C39H40O4 — CID 166859250

IUPAC1,1,1',1',6,6'-hexamethyl-5,5'-bis(phenylmethoxy)-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde
SMILESCc1cc2c(c(C=O)c1OCc1ccccc1)C1(CC2(C)C)CC(C)(C)c2cc(C)c(OCc3ccccc3)c(C=O)c21
InChIInChI=1S/C39H40O4/c1-25-17-31-33(29(19-40)35(25)42-21-27-13-9-7-10-14-27)39(23-37(31,3)4)24-38(5,6)32-18-26(2)36(30(20-41)34(32)39)43-22-28-15-11-8-12-16-28/h7-20H,21-24H2,1-6H3
InChIKeyJGDQZZFRRWXPJV-UHFFFAOYSA-N
MW572.75 g/mol
LogP8.74
Rot. Bonds8

About 1,1,1',1',6,6'-hexamethyl-5,5'-bis(phenylmethoxy)-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde

1,1,1',1',6,6'-hexamethyl-5,5'-bis(phenylmethoxy)-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde (PubChem CID 166859250) has the molecular formula C39H40O4 and a molecular weight of 572.75 g/mol. Its IUPAC name is 1,1,1',1',6,6'-hexamethyl-5,5'-bis(phenylmethoxy)-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde.

Molecular Properties

Compound Name1,1,1',1',6,6'-hexamethyl-5,5'-bis(phenylmethoxy)-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde
PubChem CID166859250
Molecular FormulaC39H40O4
Molecular Weight572.75 g/mol
Exact Mass572.29
IUPAC Name1,1,1',1',6,6'-hexamethyl-5,5'-bis(phenylmethoxy)-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde
SMILESCc1cc2c(c(C=O)c1OCc1ccccc1)C1(CC2(C)C)CC(C)(C)c2cc(C)c(OCc3ccccc3)c(C=O)c21
InChIInChI=1S/C39H40O4/c1-25-17-31-33(29(19-40)35(25)42-21-27-13-9-7-10-14-27)39(23-37(31,3)4)24-38(5,6)32-18-26(2)36(30(20-41)34(32)39)43-22-28-15-11-8-12-16-28/h7-20H,21-24H2,1-6H3
InChIKeyJGDQZZFRRWXPJV-UHFFFAOYSA-N
XLogP8.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1,1',1',6,6'-hexamethyl-5,5'-diphenyl-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde
CID 162484262
2,3,5,6-tetramethyl-4-phenylmethoxybenzaldehyde
CID 71408995
2,4,5-trimethyl-3,6-bis(phenylmethoxy)benzaldehyde
CID 86653777
2-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 11359497
3,5-dimethyl-4-phenylmethoxybenzamide
CID 97179397
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
2-hydroxy-3-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 141442254
N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methylcyclopentane-1-carboxamide
CID 100692444
2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone
CID 13440082
1-(3,5-dimethyl-2-phenylmethoxyphenyl)ethanone
CID 70039438
2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid
CID 117457924
1-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117484065

Frequently Asked Questions

What is the IUPAC name of 1,1,1',1',6,6'-hexamethyl-5,5'-bis(phenylmethoxy)-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde?
The IUPAC name of 1,1,1',1',6,6'-hexamethyl-5,5'-bis(phenylmethoxy)-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde (CID 166859250) is 1,1,1',1',6,6'-hexamethyl-5,5'-bis(phenylmethoxy)-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde.
What is the SMILES notation for 1,1,1',1',6,6'-hexamethyl-5,5'-bis(phenylmethoxy)-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde?
The canonical SMILES for 1,1,1',1',6,6'-hexamethyl-5,5'-bis(phenylmethoxy)-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde is Cc1cc2c(c(C=O)c1OCc1ccccc1)C1(CC2(C)C)CC(C)(C)c2cc(C)c(OCc3ccccc3)c(C=O)c21.
What is the InChIKey of 1,1,1',1',6,6'-hexamethyl-5,5'-bis(phenylmethoxy)-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde?
The InChIKey is JGDQZZFRRWXPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O4/c1-25-17-31-33(29(19-40)35(25)42-21-27-13-9-7-10-14-27)39(23-37(31,3)4)24-38(5,6)32-18-26(2)36(30(20-41)34(32)39)43-22-28-15-11-8-12-16-28/h7-20H,21-24H2,1-6H3.
What are the key properties of 1,1,1',1',6,6'-hexamethyl-5,5'-bis(phenylmethoxy)-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde?
1,1,1',1',6,6'-hexamethyl-5,5'-bis(phenylmethoxy)-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde has a molecular weight of 572.75 g/mol, XLogP of 8.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1',1',6,6'-hexamethyl-5,5'-bis(phenylmethoxy)-3,3'-spirobi[2H-indene]-4,4'-dicarbaldehyde is sourced from PubChem (CID 166859250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).