2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one

C63H85NO4 — CID 91226307

IUPAC2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(c2ccc(C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C63H85NO4/c1-56(2,3)41-27-37(28-42(52(41)65)57(4,5)6)50(38-29-43(58(7,8)9)53(66)44(30-38)59(10,11)12)36-25-26-49(64-35-36)51(39-31-45(60(13,14)15)54(67)46(32-39)61(16,17)18)40-33-47(62(19,20)21)55(68)48(34-40)63(22,23)24/h25-35,65,67H,1-24H3
InChIKeyBKXJHTVRZSBWDS-UHFFFAOYSA-N
MW920.38 g/mol
LogP16.34
Rot. Bonds4

About 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 91226307) has the molecular formula C63H85NO4 and a molecular weight of 920.38 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID91226307
Molecular FormulaC63H85NO4
Molecular Weight920.38 g/mol
Exact Mass919.65
IUPAC Name2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C(c2ccc(C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C63H85NO4/c1-56(2,3)41-27-37(28-42(52(41)65)57(4,5)6)50(38-29-43(58(7,8)9)53(66)44(30-38)59(10,11)12)36-25-26-49(64-35-36)51(39-31-45(60(13,14)15)54(67)46(32-39)61(16,17)18)40-33-47(62(19,20)21)55(68)48(34-40)63(22,23)24/h25-35,65,67H,1-24H3
InChIKeyBKXJHTVRZSBWDS-UHFFFAOYSA-N
XLogP16.34
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.38
LogP ≤ 516.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one with MolForge

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Related Compounds

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CID 20823573
lithium 3,5-ditert-butyl-4-hydroxybenzoate
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1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
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2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methylideneamino]-6-methylidenecyclohexa-2,4-dien-1-one
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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one (CID 91226307) is 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C(c2ccc(C(=C3C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C3)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)nc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is BKXJHTVRZSBWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H85NO4/c1-56(2,3)41-27-37(28-42(52(41)65)57(4,5)6)50(38-29-43(58(7,8)9)53(66)44(30-38)59(10,11)12)36-25-26-49(64-35-36)51(39-31-45(60(13,14)15)54(67)46(32-39)61(16,17)18)40-33-47(62(19,20)21)55(68)48(34-40)63(22,23)24/h25-35,65,67H,1-24H3.
What are the key properties of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 920.38 g/mol, XLogP of 16.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-[6-[(3,5-ditert-butyl-4-hydroxyphenyl)-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-3-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 91226307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).