4,5,6,7-tetrachloro-2-[(2Z)-2-[3-(2,4,6-tritert-butylphenyl)-1-(2,4,6-trimethylphenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione

C47H46Cl4N4O2 — CID 158869773

IUPAC4,5,6,7-tetrachloro-2-[(2Z)-2-[3-(2,4,6-tritert-butylphenyl)-1-(2,4,6-trimethylphenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione
SMILESCc1cc(C)c(N2/C(=C/C=C3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)N(c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c3nc4ccccc4nc32)c(C)c1
InChIInChI=1S/C47H46Cl4N4O2/c1-23-19-24(2)39(25(3)20-23)54-32(18-17-27-41(56)33-34(42(27)57)36(49)38(51)37(50)35(33)48)55(44-43(54)52-30-15-13-14-16-31(30)53-44)40-28(46(7,8)9)21-26(45(4,5)6)22-29(40)47(10,11)12/h13-22H,1-12H3/b32-18-
InChIKeyHPZZJWHPMXLGCM-CAQPMQTCSA-N
MW840.72 g/mol
LogP14.20
Rot. Bonds3

About 4,5,6,7-tetrachloro-2-[(2Z)-2-[3-(2,4,6-tritert-butylphenyl)-1-(2,4,6-trimethylphenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione

4,5,6,7-tetrachloro-2-[(2Z)-2-[3-(2,4,6-tritert-butylphenyl)-1-(2,4,6-trimethylphenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione (PubChem CID 158869773) has the molecular formula C47H46Cl4N4O2 and a molecular weight of 840.72 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[(2Z)-2-[3-(2,4,6-tritert-butylphenyl)-1-(2,4,6-trimethylphenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[(2Z)-2-[3-(2,4,6-tritert-butylphenyl)-1-(2,4,6-trimethylphenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione
PubChem CID158869773
Molecular FormulaC47H46Cl4N4O2
Molecular Weight840.72 g/mol
Exact Mass838.24
IUPAC Name4,5,6,7-tetrachloro-2-[(2Z)-2-[3-(2,4,6-tritert-butylphenyl)-1-(2,4,6-trimethylphenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione
SMILESCc1cc(C)c(N2/C(=C/C=C3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)N(c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c3nc4ccccc4nc32)c(C)c1
InChIInChI=1S/C47H46Cl4N4O2/c1-23-19-24(2)39(25(3)20-23)54-32(18-17-27-41(56)33-34(42(27)57)36(49)38(51)37(50)35(33)48)55(44-43(54)52-30-15-13-14-16-31(30)53-44)40-28(46(7,8)9)21-26(45(4,5)6)22-29(40)47(10,11)12/h13-22H,1-12H3/b32-18-
InChIKeyHPZZJWHPMXLGCM-CAQPMQTCSA-N
XLogP14.20
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.72
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4,5,6,7-tetrachloro-2-[(2Z)-2-[3-(2,4,6-tritert-butylphenyl)-1-(2,4,6-trimethylphenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione with MolForge

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Related Compounds

2-[2-[1,3-bis[2-(3,5-dichlorophenyl)-4,6-dimethylphenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione;2-[2-[1,3-bis[2,4-dimethyl-6-(4-methylphenyl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione;2-[(2E)-2-[1-[2,6-bis(3,5-dimethylphenyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]-5,6-dichloroindene-1,3-dione;2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-6,7-difluoroimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]-4,5,6,7-tetrachloroindene-1,3-dione;2-[2-[13,15-bis[2,6-di(propan-2-yl)phenyl]-11,13,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-14-ylidene]ethylidene]-5,6-dichloroindene-1,3-dione;2-[2-[13,15-bis[2,6-di(propan-2-yl)phenyl]-11,13,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3,5,7,9,11,16-heptaen-14-ylidene]ethylidene]indene-1,3-dione;2-[2-[6,7-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]-5,6-difluoroindene-1,3-dione;2-[(2E)-2-[1-[2-(3,5-dimethylphenyl)-4,6-dimethylphenyl]-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione
CID 158336604
(2E)-2-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]-5-methylindene-1,3-dione
CID 170018829
2-[(2E)-2-[3-[2,6-bis(2,5-dimethyl-4-phenylphenyl)-4-methylphenyl]-1-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione
CID 176592260
2-[(2Z)-2-[1-[3,5-bis(4-phenylphenyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione
CID 176592226
2-[2-[1,3-bis(2,3,4,5,6-pentadeuteriophenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione
CID 160691061
(6E)-6-[2-[1,3-bis[2,6-di(propan-2-yl)phenyl]-6,7-dimethylimidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[c]pyridine-5,7-dione
CID 176597155
(8Z)-8-[2-[1,3-bis(2,6-dimethylphenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]-7-methylpyrazolo[5,1-c][1,2,4]triazin-4-one
CID 170416999
1,3-bis(2,6-dimethylphenyl)-2-[(2Z)-2-(2-methyl-6-phenylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)ethylidene]imidazo[4,5-b]quinoxaline
CID 170417093
(6Z)-6-[2-(1,3-dithiophen-2-ylimidazo[4,5-b]quinoxalin-2-ylidene)ethylidene]cyclopenta[b]pyridine-5,7-dione
CID 159330834
2,13-bis(4-methylphenyl)-2,4,11,13,15,22-hexazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
CID 58462208
2-(2,4,6-trimethylphenyl)-9λ4-thia-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene 9-oxide
CID 59573479
10-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylphenothiazine
CID 59184123

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[(2Z)-2-[3-(2,4,6-tritert-butylphenyl)-1-(2,4,6-trimethylphenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-[(2Z)-2-[3-(2,4,6-tritert-butylphenyl)-1-(2,4,6-trimethylphenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione (CID 158869773) is 4,5,6,7-tetrachloro-2-[(2Z)-2-[3-(2,4,6-tritert-butylphenyl)-1-(2,4,6-trimethylphenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[(2Z)-2-[3-(2,4,6-tritert-butylphenyl)-1-(2,4,6-trimethylphenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[(2Z)-2-[3-(2,4,6-tritert-butylphenyl)-1-(2,4,6-trimethylphenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione is Cc1cc(C)c(N2/C(=C/C=C3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)N(c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c3nc4ccccc4nc32)c(C)c1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[(2Z)-2-[3-(2,4,6-tritert-butylphenyl)-1-(2,4,6-trimethylphenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione?
The InChIKey is HPZZJWHPMXLGCM-CAQPMQTCSA-N. The full InChI is InChI=1S/C47H46Cl4N4O2/c1-23-19-24(2)39(25(3)20-23)54-32(18-17-27-41(56)33-34(42(27)57)36(49)38(51)37(50)35(33)48)55(44-43(54)52-30-15-13-14-16-31(30)53-44)40-28(46(7,8)9)21-26(45(4,5)6)22-29(40)47(10,11)12/h13-22H,1-12H3/b32-18-.
What are the key properties of 4,5,6,7-tetrachloro-2-[(2Z)-2-[3-(2,4,6-tritert-butylphenyl)-1-(2,4,6-trimethylphenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione?
4,5,6,7-tetrachloro-2-[(2Z)-2-[3-(2,4,6-tritert-butylphenyl)-1-(2,4,6-trimethylphenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione has a molecular weight of 840.72 g/mol, XLogP of 14.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-[(2Z)-2-[3-(2,4,6-tritert-butylphenyl)-1-(2,4,6-trimethylphenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]indene-1,3-dione is sourced from PubChem (CID 158869773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).