cumene;hydron;tris(2-hydroperoxypropan-2-ylbenzene);molecular oxygen;propan-2-ylcyclohexatriene;bis(5-propan-2-ylidenecyclohexa-1,3-diene)

C90H118O8+4 — CID 159965111

IUPACcumene;hydron;tris(2-hydroperoxypropan-2-ylbenzene);molecular oxygen;propan-2-ylcyclohexatriene;bis(5-propan-2-ylidenecyclohexa-1,3-diene)
SMILESCC(C)(OO)c1ccccc1.CC(C)(OO)c1ccccc1.CC(C)(OO)c1ccccc1.CC(C)=C1C=CC=C[CH+]1.CC(C)=C1C=CC=C[CH+]1.CC(C)C1=CC=C[C+]=C1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.O=O.[H+]
InChIInChI=1S/3C9H12O2.4C9H12.3C9H11.O2/c3*1-9(2,11-10)8-6-4-3-5-7-8;7*1-8(2)9-6-4-3-5-7-9;1-2/h3*3-7,10H,1-2H3;4*3-8H,1-2H3;3-4,6-8H,1-2H3;2*3-7H,1-2H3;/q;;;;;;;3*+1;/p+1
InChIKeyODVHJLQCEXVTQH-UHFFFAOYSA-O
MW1327.93 g/mol
LogP26.46
Rot. Bonds11

About cumene;hydron;tris(2-hydroperoxypropan-2-ylbenzene);molecular oxygen;propan-2-ylcyclohexatriene;bis(5-propan-2-ylidenecyclohexa-1,3-diene)

cumene;hydron;tris(2-hydroperoxypropan-2-ylbenzene);molecular oxygen;propan-2-ylcyclohexatriene;bis(5-propan-2-ylidenecyclohexa-1,3-diene) (PubChem CID 159965111) has the molecular formula C90H118O8+4 and a molecular weight of 1327.93 g/mol. Its IUPAC name is cumene;hydron;tris(2-hydroperoxypropan-2-ylbenzene);molecular oxygen;propan-2-ylcyclohexatriene;bis(5-propan-2-ylidenecyclohexa-1,3-diene).

Molecular Properties

Compound Namecumene;hydron;tris(2-hydroperoxypropan-2-ylbenzene);molecular oxygen;propan-2-ylcyclohexatriene;bis(5-propan-2-ylidenecyclohexa-1,3-diene)
PubChem CID159965111
Molecular FormulaC90H118O8+4
Molecular Weight1327.93 g/mol
Exact Mass1326.88
IUPAC Namecumene;hydron;tris(2-hydroperoxypropan-2-ylbenzene);molecular oxygen;propan-2-ylcyclohexatriene;bis(5-propan-2-ylidenecyclohexa-1,3-diene)
SMILESCC(C)(OO)c1ccccc1.CC(C)(OO)c1ccccc1.CC(C)(OO)c1ccccc1.CC(C)=C1C=CC=C[CH+]1.CC(C)=C1C=CC=C[CH+]1.CC(C)C1=CC=C[C+]=C1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.O=O.[H+]
InChIInChI=1S/3C9H12O2.4C9H12.3C9H11.O2/c3*1-9(2,11-10)8-6-4-3-5-7-8;7*1-8(2)9-6-4-3-5-7-9;1-2/h3*3-7,10H,1-2H3;4*3-8H,1-2H3;3-4,6-8H,1-2H3;2*3-7H,1-2H3;/q;;;;;;;3*+1;/p+1
InChIKeyODVHJLQCEXVTQH-UHFFFAOYSA-O
XLogP26.46
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001327.93
LogP ≤ 526.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cumene;hydron;tris(2-hydroperoxypropan-2-ylbenzene);molecular oxygen;propan-2-ylcyclohexatriene;bis(5-propan-2-ylidenecyclohexa-1,3-diene)?
The IUPAC name of cumene;hydron;tris(2-hydroperoxypropan-2-ylbenzene);molecular oxygen;propan-2-ylcyclohexatriene;bis(5-propan-2-ylidenecyclohexa-1,3-diene) (CID 159965111) is cumene;hydron;tris(2-hydroperoxypropan-2-ylbenzene);molecular oxygen;propan-2-ylcyclohexatriene;bis(5-propan-2-ylidenecyclohexa-1,3-diene).
What is the SMILES notation for cumene;hydron;tris(2-hydroperoxypropan-2-ylbenzene);molecular oxygen;propan-2-ylcyclohexatriene;bis(5-propan-2-ylidenecyclohexa-1,3-diene)?
The canonical SMILES for cumene;hydron;tris(2-hydroperoxypropan-2-ylbenzene);molecular oxygen;propan-2-ylcyclohexatriene;bis(5-propan-2-ylidenecyclohexa-1,3-diene) is CC(C)(OO)c1ccccc1.CC(C)(OO)c1ccccc1.CC(C)(OO)c1ccccc1.CC(C)=C1C=CC=C[CH+]1.CC(C)=C1C=CC=C[CH+]1.CC(C)C1=CC=C[C+]=C1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.O=O.[H+].
What is the InChIKey of cumene;hydron;tris(2-hydroperoxypropan-2-ylbenzene);molecular oxygen;propan-2-ylcyclohexatriene;bis(5-propan-2-ylidenecyclohexa-1,3-diene)?
The InChIKey is ODVHJLQCEXVTQH-UHFFFAOYSA-O. The full InChI is InChI=1S/3C9H12O2.4C9H12.3C9H11.O2/c3*1-9(2,11-10)8-6-4-3-5-7-8;7*1-8(2)9-6-4-3-5-7-9;1-2/h3*3-7,10H,1-2H3;4*3-8H,1-2H3;3-4,6-8H,1-2H3;2*3-7H,1-2H3;/q;;;;;;;3*+1;/p+1.
What are the key properties of cumene;hydron;tris(2-hydroperoxypropan-2-ylbenzene);molecular oxygen;propan-2-ylcyclohexatriene;bis(5-propan-2-ylidenecyclohexa-1,3-diene)?
cumene;hydron;tris(2-hydroperoxypropan-2-ylbenzene);molecular oxygen;propan-2-ylcyclohexatriene;bis(5-propan-2-ylidenecyclohexa-1,3-diene) has a molecular weight of 1327.93 g/mol, XLogP of 26.46, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;hydron;tris(2-hydroperoxypropan-2-ylbenzene);molecular oxygen;propan-2-ylcyclohexatriene;bis(5-propan-2-ylidenecyclohexa-1,3-diene) is sourced from PubChem (CID 159965111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).