2,7-bis(2-ethyl-6-methylphenyl)pyrene-1,3,6,8-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one

C120H133ClN6O9 — CID 157086611

IUPAC2,7-bis(2-ethyl-6-methylphenyl)pyrene-1,3,6,8-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2ccc(Cc3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3)cc2)C=C(C(C)(C)C)C1=O.CC(C)(C)C1=CC(=C/N=N/c2ccc(Cl)cc2)C=C(C(C)(C)C)C1=O.CC1=CC(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C)C1=O.CCc1cccc(C)c1C1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)C(c1c(C)cccc1CC)C3=O
InChIInChI=1S/C43H52N4O2.C34H28O4.C22H28O2.C21H25ClN2O/c1-40(2,3)34-22-30(23-35(38(34)48)41(4,5)6)26-44-46-32-17-13-28(14-18-32)21-29-15-19-33(20-16-29)47-45-27-31-24-36(42(7,8)9)39(49)37(25-31)43(10,11)12;1-5-19-11-7-9-17(3)25(19)29-31(35)21-13-15-23-28-24(16-14-22(27(21)28)32(29)36)34(38)30(33(23)37)26-18(4)10-8-12-20(26)6-2;1-13-9-15(10-14(2)19(13)23)16-11-17(21(3,4)5)20(24)18(12-16)22(6,7)8;1-20(2,3)17-11-14(12-18(19(17)25)21(4,5)6)13-23-24-16-9-7-15(22)8-10-16/h13-20,22-27H,21H2,1-12H3;7-16,29-30H,5-6H2,1-4H3;9-12H,1-8H3;7-13H,1-6H3/b46-44+,47-45+;;;24-23+
InChIKeyAEDVXICQDVZYDN-GZDJTVLJSA-N
MW1838.87 g/mol
LogP31.30
Rot. Bonds12

About 2,7-bis(2-ethyl-6-methylphenyl)pyrene-1,3,6,8-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one

2,7-bis(2-ethyl-6-methylphenyl)pyrene-1,3,6,8-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 157086611) has the molecular formula C120H133ClN6O9 and a molecular weight of 1838.87 g/mol. Its IUPAC name is 2,7-bis(2-ethyl-6-methylphenyl)pyrene-1,3,6,8-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,7-bis(2-ethyl-6-methylphenyl)pyrene-1,3,6,8-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one
PubChem CID157086611
Molecular FormulaC120H133ClN6O9
Molecular Weight1838.87 g/mol
Exact Mass1836.98
IUPAC Name2,7-bis(2-ethyl-6-methylphenyl)pyrene-1,3,6,8-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(=C/N=N/c2ccc(Cc3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3)cc2)C=C(C(C)(C)C)C1=O.CC(C)(C)C1=CC(=C/N=N/c2ccc(Cl)cc2)C=C(C(C)(C)C)C1=O.CC1=CC(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C)C1=O.CCc1cccc(C)c1C1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)C(c1c(C)cccc1CC)C3=O
InChIInChI=1S/C43H52N4O2.C34H28O4.C22H28O2.C21H25ClN2O/c1-40(2,3)34-22-30(23-35(38(34)48)41(4,5)6)26-44-46-32-17-13-28(14-18-32)21-29-15-19-33(20-16-29)47-45-27-31-24-36(42(7,8)9)39(49)37(25-31)43(10,11)12;1-5-19-11-7-9-17(3)25(19)29-31(35)21-13-15-23-28-24(16-14-22(27(21)28)32(29)36)34(38)30(33(23)37)26-18(4)10-8-12-20(26)6-2;1-13-9-15(10-14(2)19(13)23)16-11-17(21(3,4)5)20(24)18(12-16)22(6,7)8;1-20(2,3)17-11-14(12-18(19(17)25)21(4,5)6)13-23-24-16-9-7-15(22)8-10-16/h13-20,22-27H,21H2,1-12H3;7-16,29-30H,5-6H2,1-4H3;9-12H,1-8H3;7-13H,1-6H3/b46-44+,47-45+;;;24-23+
InChIKeyAEDVXICQDVZYDN-GZDJTVLJSA-N
XLogP31.30
TPSA227.79 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001838.87
LogP ≤ 531.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2,7-bis(2-ethyl-6-methylphenyl)pyrene-1,3,6,8-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one with MolForge

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Related Compounds

2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 13007847
6,13-bis(2-ethyl-6-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[2-(3,5-dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one;(4E)-2-(2-methylbutan-2-yl)-4-[3-(2-methylbutan-2-yl)-4-oxonaphthalen-1-ylidene]naphthalen-1-one
CID 167555858
6,13-bis(2-ethyl-6-methylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one;(4E)-2-(2-methylbutan-2-yl)-4-[3-(2-methylbutan-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidene]naphthalen-1-one
CID 159348064
2,6-ditert-butyl-4-[[[4-[2-chloro-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58013430
2,6-ditert-butyl-4-[[[4-chloro-2-[5-chloro-2-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58013487
2,6-dibutyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 71051838
2,6-ditert-butyl-4-[[[3-[3-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]sulfonylphenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58704961
2,6-ditert-butyl-4-[[[3-chloro-5-[3-chloro-5-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenoxy]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58704984
(4Z)-2-tert-butyl-6-[5-[(3E)-5-tert-butyl-3-[[(4-fluorophenyl)diazenyl]methylidene]-6-oxocyclohexa-1,4-dien-1-yl]-2,5-dimethylhexan-2-yl]-4-[[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 163583554
2-tert-butyl-6-methyl-4-[[(2,3,4,5,6-pentafluorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 59945010
2,6-ditert-butyl-4-[[[2,6-dibromo-4-[3,5-dibromo-4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58013458
2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]-[6-[[(4-chlorophenyl)diazenyl]-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-pyridinyl]methylidene]cyclohexa-2,5-dien-1-one
CID 58793428

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(2-ethyl-6-methylphenyl)pyrene-1,3,6,8-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2,7-bis(2-ethyl-6-methylphenyl)pyrene-1,3,6,8-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one (CID 157086611) is 2,7-bis(2-ethyl-6-methylphenyl)pyrene-1,3,6,8-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,7-bis(2-ethyl-6-methylphenyl)pyrene-1,3,6,8-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,7-bis(2-ethyl-6-methylphenyl)pyrene-1,3,6,8-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=C/N=N/c2ccc(Cc3ccc(/N=N/C=C4C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C4)cc3)cc2)C=C(C(C)(C)C)C1=O.CC(C)(C)C1=CC(=C/N=N/c2ccc(Cl)cc2)C=C(C(C)(C)C)C1=O.CC1=CC(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C)C1=O.CCc1cccc(C)c1C1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)C(c1c(C)cccc1CC)C3=O.
What is the InChIKey of 2,7-bis(2-ethyl-6-methylphenyl)pyrene-1,3,6,8-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is AEDVXICQDVZYDN-GZDJTVLJSA-N. The full InChI is InChI=1S/C43H52N4O2.C34H28O4.C22H28O2.C21H25ClN2O/c1-40(2,3)34-22-30(23-35(38(34)48)41(4,5)6)26-44-46-32-17-13-28(14-18-32)21-29-15-19-33(20-16-29)47-45-27-31-24-36(42(7,8)9)39(49)37(25-31)43(10,11)12;1-5-19-11-7-9-17(3)25(19)29-31(35)21-13-15-23-28-24(16-14-22(27(21)28)32(29)36)34(38)30(33(23)37)26-18(4)10-8-12-20(26)6-2;1-13-9-15(10-14(2)19(13)23)16-11-17(21(3,4)5)20(24)18(12-16)22(6,7)8;1-20(2,3)17-11-14(12-18(19(17)25)21(4,5)6)13-23-24-16-9-7-15(22)8-10-16/h13-20,22-27H,21H2,1-12H3;7-16,29-30H,5-6H2,1-4H3;9-12H,1-8H3;7-13H,1-6H3/b46-44+,47-45+;;;24-23+.
What are the key properties of 2,7-bis(2-ethyl-6-methylphenyl)pyrene-1,3,6,8-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one?
2,7-bis(2-ethyl-6-methylphenyl)pyrene-1,3,6,8-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 1838.87 g/mol, XLogP of 31.30, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(2-ethyl-6-methylphenyl)pyrene-1,3,6,8-tetrone;2,6-ditert-butyl-4-[[(4-chlorophenyl)diazenyl]methylidene]cyclohexa-2,5-dien-1-one;2,6-ditert-butyl-4-[[[4-[[4-[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]phenyl]methyl]phenyl]diazenyl]methylidene]cyclohexa-2,5-dien-1-one;4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,6-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 157086611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).