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C₄₂H₅₂N₂O₂CAS 50292-95-0616.89 g/mol

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Ester Lactone

Properties

Molecular formula: C₄₂H₅₂N₂O₂
Molar mass: 616.89 g/mol
Exact mass: 616.4029 Da
logP: 11.40Crippen estimate
Polar surface area: 36.2 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 16

Identifiers

CAS number

50292-95-0

SMILES

CCCCCCCCn1c(C)c(C2(c3c(C)n(CCCCCCCC)c4ccccc34)OC(=O)c3ccccc32)c2ccccc21

InChIKey

XOEUNIAGBKGZLU-UHFFFAOYSA-N

InChI

InChI=1S/C42H52N2O2/c1-5-7-9-11-13-21-29-43-31(3)39(34-24-16-19-27-37(34)43)42(36-26-18-15-23-33(36)41(45)46-42)40-32(4)44(30-22-14-12-10-8-6-2)38-28-20-17-25-35(38)40/h15-20,23-28H,5-14,21-22,29-30H2,1-4H3

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Type any one amount. The others follow from the molar mass.

Names and synonyms

17 names · show all

1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)-
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Wincon red
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CK 16
3,3-Bis(2-methyl-1-octyl-1H-indol-3-yl)-1(3H)-isobenzofuranone
3,3-Bis(1′-octyl-2′-methylindol-3′-yl)phthalide
3,3-Bis(2-methyl-1-octyl-3-indolyl)phthalide
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3,3-Bis(1-octyl-2-methylindol-3-yl)phthalide
3,3′-Bis(1-n-octyl-2-methylindol-3-yl)phthalide
3,3′-Bis(1-octyl-2-methylindol-3-yl)phthalide
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Specialty red 16
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Work with Red I 6B

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Naphtholphthalein596-01-040 % similar Di-N-octyl phthalate117-84-039 % similar Diheptyl phthalate3648-21-339 % similar Dihexyl phthalate84-75-339 % similar Dinonyl 1,2-benzenedicarboxylate84-76-439 % similar Didecyl phthalate84-77-539 % similar P-Xylenolphthalein50984-88-838 % similar O-Cresolphthalein596-27-037 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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