3,3,10,10-tetramethyl-2,9-dioxido-1,6,8-triphenyl-12-oxa-2,9-diazoniadispiro[4.1.47.15]dodeca-1,8-diene-4,11-dione

C31H28N2O5 — CID 42604746

IUPAC3,3,10,10-tetramethyl-2,9-dioxido-1,6,8-triphenyl-12-oxa-2,9-diazoniadispiro[4.1.47.15]dodeca-1,8-diene-4,11-dione
SMILESCC1(C)C(=O)C2(OC3(C(=O)C(C)(C)[N+]([O-])=C3c3ccccc3)C2c2ccccc2)C(c2ccccc2)=[N+]1[O-]
InChIInChI=1S/C31H28N2O5/c1-28(2)26(34)30(24(32(28)36)21-16-10-6-11-17-21)23(20-14-8-5-9-15-20)31(38-30)25(22-18-12-7-13-19-22)33(37)29(3,4)27(31)35/h5-19,23H,1-4H3
InChIKeyOGDMLIXMZAYDHF-UHFFFAOYSA-N
MW508.57 g/mol
LogP4.00
Rot. Bonds3

About 3,3,10,10-tetramethyl-2,9-dioxido-1,6,8-triphenyl-12-oxa-2,9-diazoniadispiro[4.1.47.15]dodeca-1,8-diene-4,11-dione

3,3,10,10-tetramethyl-2,9-dioxido-1,6,8-triphenyl-12-oxa-2,9-diazoniadispiro[4.1.47.15]dodeca-1,8-diene-4,11-dione (PubChem CID 42604746) has the molecular formula C31H28N2O5 and a molecular weight of 508.57 g/mol. Its IUPAC name is 3,3,10,10-tetramethyl-2,9-dioxido-1,6,8-triphenyl-12-oxa-2,9-diazoniadispiro[4.1.47.15]dodeca-1,8-diene-4,11-dione.

Molecular Properties

Compound Name3,3,10,10-tetramethyl-2,9-dioxido-1,6,8-triphenyl-12-oxa-2,9-diazoniadispiro[4.1.47.15]dodeca-1,8-diene-4,11-dione
PubChem CID42604746
Molecular FormulaC31H28N2O5
Molecular Weight508.57 g/mol
Exact Mass508.20
IUPAC Name3,3,10,10-tetramethyl-2,9-dioxido-1,6,8-triphenyl-12-oxa-2,9-diazoniadispiro[4.1.47.15]dodeca-1,8-diene-4,11-dione
SMILESCC1(C)C(=O)C2(OC3(C(=O)C(C)(C)[N+]([O-])=C3c3ccccc3)C2c2ccccc2)C(c2ccccc2)=[N+]1[O-]
InChIInChI=1S/C31H28N2O5/c1-28(2)26(34)30(24(32(28)36)21-16-10-6-11-17-21)23(20-14-8-5-9-15-20)31(38-30)25(22-18-12-7-13-19-22)33(37)29(3,4)27(31)35/h5-19,23H,1-4H3
InChIKeyOGDMLIXMZAYDHF-UHFFFAOYSA-N
XLogP4.00
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,3,10,10-tetramethyl-2,9-dioxido-1,6,8-triphenyl-12-oxa-2,9-diazoniadispiro[4.1.47.15]dodeca-1,8-diene-4,11-dione with MolForge

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Related Compounds

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CID 11654030
3-(4,4-dimethyl-1,3-dioxido-5-phenylimidazole-1,3-diium-2-yl)pyridine
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3-(3-hydroxy-4,4-dimethyl-1-oxido-5-phenyl-2H-imidazol-1-ium-2-yl)pyridine
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5,5-dimethyl-2-phenyl-1,3-thiazolidin-4-one
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Frequently Asked Questions

What is the IUPAC name of 3,3,10,10-tetramethyl-2,9-dioxido-1,6,8-triphenyl-12-oxa-2,9-diazoniadispiro[4.1.47.15]dodeca-1,8-diene-4,11-dione?
The IUPAC name of 3,3,10,10-tetramethyl-2,9-dioxido-1,6,8-triphenyl-12-oxa-2,9-diazoniadispiro[4.1.47.15]dodeca-1,8-diene-4,11-dione (CID 42604746) is 3,3,10,10-tetramethyl-2,9-dioxido-1,6,8-triphenyl-12-oxa-2,9-diazoniadispiro[4.1.47.15]dodeca-1,8-diene-4,11-dione.
What is the SMILES notation for 3,3,10,10-tetramethyl-2,9-dioxido-1,6,8-triphenyl-12-oxa-2,9-diazoniadispiro[4.1.47.15]dodeca-1,8-diene-4,11-dione?
The canonical SMILES for 3,3,10,10-tetramethyl-2,9-dioxido-1,6,8-triphenyl-12-oxa-2,9-diazoniadispiro[4.1.47.15]dodeca-1,8-diene-4,11-dione is CC1(C)C(=O)C2(OC3(C(=O)C(C)(C)[N+]([O-])=C3c3ccccc3)C2c2ccccc2)C(c2ccccc2)=[N+]1[O-].
What is the InChIKey of 3,3,10,10-tetramethyl-2,9-dioxido-1,6,8-triphenyl-12-oxa-2,9-diazoniadispiro[4.1.47.15]dodeca-1,8-diene-4,11-dione?
The InChIKey is OGDMLIXMZAYDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5/c1-28(2)26(34)30(24(32(28)36)21-16-10-6-11-17-21)23(20-14-8-5-9-15-20)31(38-30)25(22-18-12-7-13-19-22)33(37)29(3,4)27(31)35/h5-19,23H,1-4H3.
What are the key properties of 3,3,10,10-tetramethyl-2,9-dioxido-1,6,8-triphenyl-12-oxa-2,9-diazoniadispiro[4.1.47.15]dodeca-1,8-diene-4,11-dione?
3,3,10,10-tetramethyl-2,9-dioxido-1,6,8-triphenyl-12-oxa-2,9-diazoniadispiro[4.1.47.15]dodeca-1,8-diene-4,11-dione has a molecular weight of 508.57 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,10,10-tetramethyl-2,9-dioxido-1,6,8-triphenyl-12-oxa-2,9-diazoniadispiro[4.1.47.15]dodeca-1,8-diene-4,11-dione is sourced from PubChem (CID 42604746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).