4-[[7-oxo-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-4-yl]peroxy]-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-7-one

C84H122O6 — CID 122214619

IUPAC4-[[7-oxo-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-4-yl]peroxy]-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-7-one
SMILESCC(C)C1=C(c2c(C(C)C)cc(C(C)C)cc2C(C)C)OC(=O)C(c2c(C(C)C)cc(C(C)C)cc2C(C)C)=C(C(C)C)C1OOC1C(C(C)C)=C(c2c(C(C)C)cc(C(C)C)cc2C(C)C)OC(=O)C(c2c(C(C)C)cc(C(C)C)cc2C(C)C)=C1C(C)C
InChIInChI=1S/C84H122O6/c1-41(2)57-33-61(45(9)10)73(62(34-57)46(11)12)77-69(53(25)26)81(71(55(29)30)79(87-83(77)85)75-65(49(17)18)37-59(43(5)6)38-66(75)50(19)20)89-90-82-70(54(27)28)78(74-63(47(13)14)35-58(42(3)4)36-64(74)48(15)16)84(86)88-80(72(82)56(31)32)76-67(51(21)22)39-60(44(7)8)40-68(76)52(23)24/h33-56,81-82H,1-32H3
InChIKeyQBWAHMRGGGISNA-UHFFFAOYSA-N
MW1227.89 g/mol
LogP24.62
Rot. Bonds23

About 4-[[7-oxo-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-4-yl]peroxy]-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-7-one

4-[[7-oxo-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-4-yl]peroxy]-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-7-one (PubChem CID 122214619) has the molecular formula C84H122O6 and a molecular weight of 1227.89 g/mol. Its IUPAC name is 4-[[7-oxo-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-4-yl]peroxy]-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-7-one.

Molecular Properties

Compound Name4-[[7-oxo-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-4-yl]peroxy]-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-7-one
PubChem CID122214619
Molecular FormulaC84H122O6
Molecular Weight1227.89 g/mol
Exact Mass1226.92
IUPAC Name4-[[7-oxo-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-4-yl]peroxy]-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-7-one
SMILESCC(C)C1=C(c2c(C(C)C)cc(C(C)C)cc2C(C)C)OC(=O)C(c2c(C(C)C)cc(C(C)C)cc2C(C)C)=C(C(C)C)C1OOC1C(C(C)C)=C(c2c(C(C)C)cc(C(C)C)cc2C(C)C)OC(=O)C(c2c(C(C)C)cc(C(C)C)cc2C(C)C)=C1C(C)C
InChIInChI=1S/C84H122O6/c1-41(2)57-33-61(45(9)10)73(62(34-57)46(11)12)77-69(53(25)26)81(71(55(29)30)79(87-83(77)85)75-65(49(17)18)37-59(43(5)6)38-66(75)50(19)20)89-90-82-70(54(27)28)78(74-63(47(13)14)35-58(42(3)4)36-64(74)48(15)16)84(86)88-80(72(82)56(31)32)76-67(51(21)22)39-60(44(7)8)40-68(76)52(23)24/h33-56,81-82H,1-32H3
InChIKeyQBWAHMRGGGISNA-UHFFFAOYSA-N
XLogP24.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.89
LogP ≤ 524.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[7-oxo-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-4-yl]peroxy]-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-7-one with MolForge

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Related Compounds

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2-(4-benzhydrylphenyl)-1,3,5-tri(propan-2-yl)benzene
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2-[(4E)-4-[4-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)-2-[2,4,6-tri(propan-2-yl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3-[2,4,6-tri(propan-2-yl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyclopenta[b]naphthalene-1,3-dione
CID 171734502
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ethyl [8-methoxy-2-oxo-3-[2,4,6-tri(propan-2-yl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] carbonate
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2-[4-[(4E)-4-[4-[4-(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)cyclohexa-2,5-dien-1-ylidene]-2-[2,4,6-tri(propan-2-yl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3-[2,4,6-tri(propan-2-yl)phenyl]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]cyclopenta[b]naphthalene-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of 4-[[7-oxo-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-4-yl]peroxy]-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-7-one?
The IUPAC name of 4-[[7-oxo-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-4-yl]peroxy]-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-7-one (CID 122214619) is 4-[[7-oxo-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-4-yl]peroxy]-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-7-one.
What is the SMILES notation for 4-[[7-oxo-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-4-yl]peroxy]-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-7-one?
The canonical SMILES for 4-[[7-oxo-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-4-yl]peroxy]-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-7-one is CC(C)C1=C(c2c(C(C)C)cc(C(C)C)cc2C(C)C)OC(=O)C(c2c(C(C)C)cc(C(C)C)cc2C(C)C)=C(C(C)C)C1OOC1C(C(C)C)=C(c2c(C(C)C)cc(C(C)C)cc2C(C)C)OC(=O)C(c2c(C(C)C)cc(C(C)C)cc2C(C)C)=C1C(C)C.
What is the InChIKey of 4-[[7-oxo-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-4-yl]peroxy]-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-7-one?
The InChIKey is QBWAHMRGGGISNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H122O6/c1-41(2)57-33-61(45(9)10)73(62(34-57)46(11)12)77-69(53(25)26)81(71(55(29)30)79(87-83(77)85)75-65(49(17)18)37-59(43(5)6)38-66(75)50(19)20)89-90-82-70(54(27)28)78(74-63(47(13)14)35-58(42(3)4)36-64(74)48(15)16)84(86)88-80(72(82)56(31)32)76-67(51(21)22)39-60(44(7)8)40-68(76)52(23)24/h33-56,81-82H,1-32H3.
What are the key properties of 4-[[7-oxo-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-4-yl]peroxy]-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-7-one?
4-[[7-oxo-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-4-yl]peroxy]-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-7-one has a molecular weight of 1227.89 g/mol, XLogP of 24.62, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-oxo-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-4-yl]peroxy]-3,5-di(propan-2-yl)-2,6-bis[2,4,6-tri(propan-2-yl)phenyl]-4H-oxepin-7-one is sourced from PubChem (CID 122214619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).