2,6-ditert-butyl-4-[(5Z)-5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1-methylpyrrol-2-ylidene]-1-methylpyrrol-2-ylidene]cyclohexa-2,5-dien-1-one

C38H50N2O2 — CID 177403692

IUPAC2,6-ditert-butyl-4-[(5Z)-5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1-methylpyrrol-2-ylidene]-1-methylpyrrol-2-ylidene]cyclohexa-2,5-dien-1-one
SMILESCn1c(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc/c1=c1\ccc(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)n1C
InChIInChI=1S/C38H50N2O2/c1-35(2,3)25-19-23(20-26(33(25)41)36(4,5)6)29-15-17-31(39(29)13)32-18-16-30(40(32)14)24-21-27(37(7,8)9)34(42)28(22-24)38(10,11)12/h15-22H,1-14H3/b32-31-
InChIKeyJNTPASRTQNJEME-MVJHLKBCSA-N
MW566.83 g/mol
LogP7.01
Rot. Bonds

About 2,6-ditert-butyl-4-[(5Z)-5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1-methylpyrrol-2-ylidene]-1-methylpyrrol-2-ylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[(5Z)-5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1-methylpyrrol-2-ylidene]-1-methylpyrrol-2-ylidene]cyclohexa-2,5-dien-1-one (PubChem CID 177403692) has the molecular formula C38H50N2O2 and a molecular weight of 566.83 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(5Z)-5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1-methylpyrrol-2-ylidene]-1-methylpyrrol-2-ylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(5Z)-5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1-methylpyrrol-2-ylidene]-1-methylpyrrol-2-ylidene]cyclohexa-2,5-dien-1-one
PubChem CID177403692
Molecular FormulaC38H50N2O2
Molecular Weight566.83 g/mol
Exact Mass566.39
IUPAC Name2,6-ditert-butyl-4-[(5Z)-5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1-methylpyrrol-2-ylidene]-1-methylpyrrol-2-ylidene]cyclohexa-2,5-dien-1-one
SMILESCn1c(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc/c1=c1\ccc(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)n1C
InChIInChI=1S/C38H50N2O2/c1-35(2,3)25-19-23(20-26(33(25)41)36(4,5)6)29-15-17-31(39(29)13)32-18-16-30(40(32)14)24-21-27(37(7,8)9)34(42)28(22-24)38(10,11)12/h15-22H,1-14H3/b32-31-
InChIKeyJNTPASRTQNJEME-MVJHLKBCSA-N
XLogP7.01
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.83
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,6-ditert-butyl-4-[(5Z)-5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1-methylpyrrol-2-ylidene]-1-methylpyrrol-2-ylidene]cyclohexa-2,5-dien-1-one with MolForge

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Related Compounds

2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one
CID 21301916
4-(2-adamantylidene)-2,6-ditert-butylcyclohexa-2,5-dien-1-one
CID 15535454
2,6-ditert-butyl-4-[3,6-dibromo-5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one
CID 132516275
2,6-ditert-butyl-4-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3,7,8-tetrakis(4-methylphenyl)pyrazino[2,3-g]quinoxalin-10-ylidene]cyclohexa-2,5-dien-1-one
CID 132966147
5-tert-butyl-2-methylisoindole-4,7-dione
CID 102195044
sodium 2,6-ditert-butyl-4-oxidoiminocyclohexa-2,5-dien-1-one
CID 23711450
5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzo[f]quinoxalin-6-one
CID 98127562
4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-5-methyl-2-(2-methylphenyl)pyrazol-3-one
CID 18444176
2,6-ditert-butyl-4-(methoxymethylidene)cyclohexa-2,5-dien-1-one
CID 10966861
5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thieno[3,2-b]thiophen-2-ylidene]cyclohepta-3,6-diene-1,2-dione
CID 102277079
2-tert-butyl-5,6,7,8-tetrahydronaphthalene-1,4-dione
CID 14373787
2,6-ditert-butyl-4-[5,6-dibenzoyl-3-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-7,7-dimethyl-2-bicyclo[2.2.1]hept-5-enylidene]cyclohexa-2,5-dien-1-one
CID 177433617

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(5Z)-5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1-methylpyrrol-2-ylidene]-1-methylpyrrol-2-ylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[(5Z)-5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1-methylpyrrol-2-ylidene]-1-methylpyrrol-2-ylidene]cyclohexa-2,5-dien-1-one (CID 177403692) is 2,6-ditert-butyl-4-[(5Z)-5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1-methylpyrrol-2-ylidene]-1-methylpyrrol-2-ylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[(5Z)-5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1-methylpyrrol-2-ylidene]-1-methylpyrrol-2-ylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[(5Z)-5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1-methylpyrrol-2-ylidene]-1-methylpyrrol-2-ylidene]cyclohexa-2,5-dien-1-one is Cn1c(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)cc/c1=c1\ccc(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)n1C.
What is the InChIKey of 2,6-ditert-butyl-4-[(5Z)-5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1-methylpyrrol-2-ylidene]-1-methylpyrrol-2-ylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is JNTPASRTQNJEME-MVJHLKBCSA-N. The full InChI is InChI=1S/C38H50N2O2/c1-35(2,3)25-19-23(20-26(33(25)41)36(4,5)6)29-15-17-31(39(29)13)32-18-16-30(40(32)14)24-21-27(37(7,8)9)34(42)28(22-24)38(10,11)12/h15-22H,1-14H3/b32-31-.
What are the key properties of 2,6-ditert-butyl-4-[(5Z)-5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1-methylpyrrol-2-ylidene]-1-methylpyrrol-2-ylidene]cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[(5Z)-5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1-methylpyrrol-2-ylidene]-1-methylpyrrol-2-ylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 566.83 g/mol, XLogP of 7.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(5Z)-5-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-1-methylpyrrol-2-ylidene]-1-methylpyrrol-2-ylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 177403692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).