2,6-dibutyl-4-[[[4-[2-[4-[(3,5-dibutyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one

C45H56N4O2 — CID 70966903

IUPAC2,6-dibutyl-4-[[[4-[2-[4-[(3,5-dibutyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCCCCC1=CC(=C/N=N/c2ccc(C(C)(C)c3ccc(/N=N/C=C4C=C(CCCC)C(=O)C(CCCC)=C4)cc3)cc2)C=C(CCCC)C1=O
InChIInChI=1S/C45H56N4O2/c1-7-11-15-35-27-33(28-36(43(35)50)16-12-8-2)31-46-48-41-23-19-39(20-24-41)45(5,6)40-21-25-42(26-22-40)49-47-32-34-29-37(17-13-9-3)44(51)38(30-34)18-14-10-4/h19-32H,7-18H2,1-6H3/b48-46+,49-47+
InChIKeyGMQOVHKIIDQFJP-ROHDNENLSA-N
MW684.97 g/mol
LogP13.58
Rot. Bonds18

About 2,6-dibutyl-4-[[[4-[2-[4-[(3,5-dibutyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one

2,6-dibutyl-4-[[[4-[2-[4-[(3,5-dibutyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 70966903) has the molecular formula C45H56N4O2 and a molecular weight of 684.97 g/mol. Its IUPAC name is 2,6-dibutyl-4-[[[4-[2-[4-[(3,5-dibutyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-dibutyl-4-[[[4-[2-[4-[(3,5-dibutyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID70966903
Molecular FormulaC45H56N4O2
Molecular Weight684.97 g/mol
Exact Mass684.44
IUPAC Name2,6-dibutyl-4-[[[4-[2-[4-[(3,5-dibutyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
SMILESCCCCC1=CC(=C/N=N/c2ccc(C(C)(C)c3ccc(/N=N/C=C4C=C(CCCC)C(=O)C(CCCC)=C4)cc3)cc2)C=C(CCCC)C1=O
InChIInChI=1S/C45H56N4O2/c1-7-11-15-35-27-33(28-36(43(35)50)16-12-8-2)31-46-48-41-23-19-39(20-24-41)45(5,6)40-21-25-42(26-22-40)49-47-32-34-29-37(17-13-9-3)44(51)38(30-34)18-14-10-4/h19-32H,7-18H2,1-6H3/b48-46+,49-47+
InChIKeyGMQOVHKIIDQFJP-ROHDNENLSA-N
XLogP13.58
TPSA83.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.97
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2,6-dibutyl-4-[[[4-[2-[4-[(3,5-dibutyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one with MolForge

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Related Compounds

2,6-dibutyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 71051838
2-(3,5-didodecyl-4-oxocyclohexa-2,5-dien-1-ylidene)acetonitrile
CID 69001470
2,6-diheptylcyclohexa-2,5-diene-1,4-dione
CID 169217749
2-butyl-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 3017085
1-butyl-4-[2-[4-(4-chlorobutyl)phenyl]propan-2-yl]benzene
CID 134339617
2,3,5-tributylcyclohexa-2,5-diene-1,4-dione
CID 141075230
N'-amino-N-(4-hexylphenyl)iminomethanimidamide
CID 91313473
1-butyl-4-[2-(4-ethoxyphenyl)propan-2-yl]benzene
CID 54365174
1-butyl-4-[2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 170603027
4,6-dibutyl-3-fluorocyclohexa-3,5-diene-1,2-dione
CID 69498549
1-methyl-4-[2-[4-[2-(4-nonylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 159793185
4-[2-(4-pentylphenyl)propan-2-yl]phenol
CID 174631363

Frequently Asked Questions

What is the IUPAC name of 2,6-dibutyl-4-[[[4-[2-[4-[(3,5-dibutyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-dibutyl-4-[[[4-[2-[4-[(3,5-dibutyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one (CID 70966903) is 2,6-dibutyl-4-[[[4-[2-[4-[(3,5-dibutyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-dibutyl-4-[[[4-[2-[4-[(3,5-dibutyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-dibutyl-4-[[[4-[2-[4-[(3,5-dibutyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is CCCCC1=CC(=C/N=N/c2ccc(C(C)(C)c3ccc(/N=N/C=C4C=C(CCCC)C(=O)C(CCCC)=C4)cc3)cc2)C=C(CCCC)C1=O.
What is the InChIKey of 2,6-dibutyl-4-[[[4-[2-[4-[(3,5-dibutyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is GMQOVHKIIDQFJP-ROHDNENLSA-N. The full InChI is InChI=1S/C45H56N4O2/c1-7-11-15-35-27-33(28-36(43(35)50)16-12-8-2)31-46-48-41-23-19-39(20-24-41)45(5,6)40-21-25-42(26-22-40)49-47-32-34-29-37(17-13-9-3)44(51)38(30-34)18-14-10-4/h19-32H,7-18H2,1-6H3/b48-46+,49-47+.
What are the key properties of 2,6-dibutyl-4-[[[4-[2-[4-[(3,5-dibutyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one?
2,6-dibutyl-4-[[[4-[2-[4-[(3,5-dibutyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 684.97 g/mol, XLogP of 13.58, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibutyl-4-[[[4-[2-[4-[(3,5-dibutyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]propan-2-yl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 70966903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).