[3-[6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid

C42H36BNO7 — CID 3486828

IUPAC[3-[6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
SMILESCc1cc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)cc(C)c1O
InChIInChI=1S/C42H36BNO7/c1-23-18-26(19-24(2)38(23)46)37-30-16-17-31-36(41(49)44(40(31)48)29-15-9-14-28(20-29)43(50)51)33(30)21-34-39(47)32(25-10-5-3-6-11-25)22-35(45)42(34,37)27-12-7-4-8-13-27/h3-16,18-20,22,31,33-34,36-37,46,50-51H,17,21H2,1-2H3
InChIKeyXRZXTBXIDQSHMR-UHFFFAOYSA-N
MW677.56 g/mol
LogP4.72
Rot. Bonds5

About [3-[6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid

[3-[6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid (PubChem CID 3486828) has the molecular formula C42H36BNO7 and a molecular weight of 677.56 g/mol. Its IUPAC name is [3-[6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
PubChem CID3486828
Molecular FormulaC42H36BNO7
Molecular Weight677.56 g/mol
Exact Mass677.26
IUPAC Name[3-[6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
SMILESCc1cc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)cc(C)c1O
InChIInChI=1S/C42H36BNO7/c1-23-18-26(19-24(2)38(23)46)37-30-16-17-31-36(41(49)44(40(31)48)29-15-9-14-28(20-29)43(50)51)33(30)21-34-39(47)32(25-10-5-3-6-11-25)22-35(45)42(34,37)27-12-7-4-8-13-27/h3-16,18-20,22,31,33-34,36-37,46,50-51H,17,21H2,1-2H3
InChIKeyXRZXTBXIDQSHMR-UHFFFAOYSA-N
XLogP4.72
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.56
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [3-[6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid with MolForge

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Related Compounds

[3-[6-(2-hydroxy-3-methylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 5065120
[3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 6660301
(3aS,6R,6aS,10aR,11aS,11bR)-2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661075
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-chlorophenyl)-6-(4-hydroxy-3,5-dimethylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661076
[3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 6661707
[3-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid
CID 6661669
2-(4-bromophenyl)-6-(4-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4170248
2-(3-chloro-4-methylphenyl)-6-(4-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5104097
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-acetylphenyl)-6-(4-hydroxy-3-methylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661046
6-(4-hydroxy-3-methylphenyl)-2-(4-morpholin-4-ylphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4178877
(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-fluoro-4-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660955
6-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrophenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4638598

Frequently Asked Questions

What is the IUPAC name of [3-[6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid?
The IUPAC name of [3-[6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid (CID 3486828) is [3-[6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid.
What is the SMILES notation for [3-[6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid?
The canonical SMILES for [3-[6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid is Cc1cc(C2C3=CCC4C(=O)N(c5cccc(B(O)O)c5)C(=O)C4C3CC3C(=O)C(c4ccccc4)=CC(=O)C32c2ccccc2)cc(C)c1O.
What is the InChIKey of [3-[6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid?
The InChIKey is XRZXTBXIDQSHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36BNO7/c1-23-18-26(19-24(2)38(23)46)37-30-16-17-31-36(41(49)44(40(31)48)29-15-9-14-28(20-29)43(50)51)33(30)21-34-39(47)32(25-10-5-3-6-11-25)22-35(45)42(34,37)27-12-7-4-8-13-27/h3-16,18-20,22,31,33-34,36-37,46,50-51H,17,21H2,1-2H3.
What are the key properties of [3-[6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid?
[3-[6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid has a molecular weight of 677.56 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(4-hydroxy-3,5-dimethylphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 3486828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).