lithium;acetic acid;anthracene-9,10-dione;9,10-bis(naphtho[1,2-b][1]benzofuran-5-yl)anthracene-9,10-diol;5-bromonaphtho[1,2-b][1]benzofuran;butane;5-(10-naphtho[1,2-b][1]benzofuran-5-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran

C128H84BrLiO11 — CID 158344710

IUPAClithium;acetic acid;anthracene-9,10-dione;9,10-bis(naphtho[1,2-b][1]benzofuran-5-yl)anthracene-9,10-diol;5-bromonaphtho[1,2-b][1]benzofuran;butane;5-(10-naphtho[1,2-b][1]benzofuran-5-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
SMILESBrc1cc2c3ccccc3oc2c2ccccc12.CC(=O)O.O=C1c2ccccc2C(=O)c2ccccc21.OC1(c2cc3c4ccccc4oc3c3ccccc23)c2ccccc2C(O)(c2cc3c4ccccc4oc3c3ccccc23)c2ccccc21.[CH2-]CCC.[Li+].c1ccc2c(c1)oc1c3ccccc3c(-c3c4ccccc4c(-c4cc5c6ccccc6oc5c5ccccc45)c4ccccc34)cc21
InChIInChI=1S/C46H28O4.C46H26O2.C16H9BrO.C14H8O2.C4H9.C2H4O2.Li/c47-45(39-25-33-29-15-5-11-23-41(29)49-43(33)31-17-3-1-13-27(31)39)35-19-7-9-21-37(35)46(48,38-22-10-8-20-36(38)45)40-26-34-30-16-6-12-24-42(30)50-44(34)32-18-4-2-14-28(32)40;1-7-21-35-27(13-1)37(25-39-29-15-9-11-23-41(29)47-45(35)39)43-31-17-3-5-19-33(31)44(34-20-6-4-18-32(34)43)38-26-40-30-16-10-12-24-42(30)48-46(40)36-22-8-2-14-28(36)38;17-14-9-13-11-6-3-4-8-15(11)18-16(13)12-7-2-1-5-10(12)14;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;1-3-4-2;1-2(3)4;/h1-26,47-48H;1-26H;1-9H;1-8H;1,3-4H2,2H3;1H3,(H,3,4);/q;;;;-1;;+1
InChIKeyYVFXLESZZUXIQN-UHFFFAOYSA-N
MW1884.91 g/mol
LogP30.78
Rot. Bonds5

About lithium;acetic acid;anthracene-9,10-dione;9,10-bis(naphtho[1,2-b][1]benzofuran-5-yl)anthracene-9,10-diol;5-bromonaphtho[1,2-b][1]benzofuran;butane;5-(10-naphtho[1,2-b][1]benzofuran-5-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran

lithium;acetic acid;anthracene-9,10-dione;9,10-bis(naphtho[1,2-b][1]benzofuran-5-yl)anthracene-9,10-diol;5-bromonaphtho[1,2-b][1]benzofuran;butane;5-(10-naphtho[1,2-b][1]benzofuran-5-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran (PubChem CID 158344710) has the molecular formula C128H84BrLiO11 and a molecular weight of 1884.91 g/mol. Its IUPAC name is lithium;acetic acid;anthracene-9,10-dione;9,10-bis(naphtho[1,2-b][1]benzofuran-5-yl)anthracene-9,10-diol;5-bromonaphtho[1,2-b][1]benzofuran;butane;5-(10-naphtho[1,2-b][1]benzofuran-5-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Namelithium;acetic acid;anthracene-9,10-dione;9,10-bis(naphtho[1,2-b][1]benzofuran-5-yl)anthracene-9,10-diol;5-bromonaphtho[1,2-b][1]benzofuran;butane;5-(10-naphtho[1,2-b][1]benzofuran-5-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
PubChem CID158344710
Molecular FormulaC128H84BrLiO11
Molecular Weight1884.91 g/mol
Exact Mass1882.54
IUPAC Namelithium;acetic acid;anthracene-9,10-dione;9,10-bis(naphtho[1,2-b][1]benzofuran-5-yl)anthracene-9,10-diol;5-bromonaphtho[1,2-b][1]benzofuran;butane;5-(10-naphtho[1,2-b][1]benzofuran-5-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
SMILESBrc1cc2c3ccccc3oc2c2ccccc12.CC(=O)O.O=C1c2ccccc2C(=O)c2ccccc21.OC1(c2cc3c4ccccc4oc3c3ccccc23)c2ccccc2C(O)(c2cc3c4ccccc4oc3c3ccccc23)c2ccccc21.[CH2-]CCC.[Li+].c1ccc2c(c1)oc1c3ccccc3c(-c3c4ccccc4c(-c4cc5c6ccccc6oc5c5ccccc45)c4ccccc34)cc21
InChIInChI=1S/C46H28O4.C46H26O2.C16H9BrO.C14H8O2.C4H9.C2H4O2.Li/c47-45(39-25-33-29-15-5-11-23-41(29)49-43(33)31-17-3-1-13-27(31)39)35-19-7-9-21-37(35)46(48,38-22-10-8-20-36(38)45)40-26-34-30-16-6-12-24-42(30)50-44(34)32-18-4-2-14-28(32)40;1-7-21-35-27(13-1)37(25-39-29-15-9-11-23-41(29)47-45(35)39)43-31-17-3-5-19-33(31)44(34-20-6-4-18-32(34)43)38-26-40-30-16-10-12-24-42(30)48-46(40)36-22-8-2-14-28(36)38;17-14-9-13-11-6-3-4-8-15(11)18-16(13)12-7-2-1-5-10(12)14;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;1-3-4-2;1-2(3)4;/h1-26,47-48H;1-26H;1-9H;1-8H;1,3-4H2,2H3;1H3,(H,3,4);/q;;;;-1;;+1
InChIKeyYVFXLESZZUXIQN-UHFFFAOYSA-N
XLogP30.78
TPSA177.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms141
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001884.91
LogP ≤ 530.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze lithium;acetic acid;anthracene-9,10-dione;9,10-bis(naphtho[1,2-b][1]benzofuran-5-yl)anthracene-9,10-diol;5-bromonaphtho[1,2-b][1]benzofuran;butane;5-(10-naphtho[1,2-b][1]benzofuran-5-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran with MolForge

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Related Compounds

lithium;acetic acid;2-bromoanthracene-9,10-dione;2-bromo-9,10-dinaphthalen-2-ylanthracene;2-bromonaphthalene;butane;9,10-dinaphthalen-2-ylanthracene-9,10-diol;oxolane;hydrofluoride
CID 160535632
5-(10-naphthalen-1-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 88568856
1-bromo-2-phenylbenzene;9,15-dibromo-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-one;9,15-dibromo-12-(2-phenylphenyl)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-ol;methane
CID 158302770
11-bromo-14-(2-dibenzofuran-4-ylphenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-ol
CID 130463559
lithium;9-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)fluoren-9-ol;3-bromobicyclo[4.2.0]octa-1(6),2,4-triene;butane;fluoren-9-one
CID 157173366
1-bromo-2-phenylbenzene;12,18-dibromo-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-one;12,18-dibromo-15-(2-phenylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-ol
CID 157433927
4-(4-bromo-9-dibenzofuran-4-ylfluoren-9-yl)dibenzofuran
CID 142453719
11-[10-(9,9'-spirobi[fluorene]-2-yl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
CID 134487888
11-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 130213598
2-methyldibenzofuran-4-carboxylic acid
CID 167268287
11-(10-phenylanthracen-9-yl)-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 130212291
4-[8-dibenzofuran-4-yl-10-(9,9'-spirobi[fluorene]-1-yl)anthracen-1-yl]dibenzofuran
CID 155333956

Frequently Asked Questions

What is the IUPAC name of lithium;acetic acid;anthracene-9,10-dione;9,10-bis(naphtho[1,2-b][1]benzofuran-5-yl)anthracene-9,10-diol;5-bromonaphtho[1,2-b][1]benzofuran;butane;5-(10-naphtho[1,2-b][1]benzofuran-5-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran?
The IUPAC name of lithium;acetic acid;anthracene-9,10-dione;9,10-bis(naphtho[1,2-b][1]benzofuran-5-yl)anthracene-9,10-diol;5-bromonaphtho[1,2-b][1]benzofuran;butane;5-(10-naphtho[1,2-b][1]benzofuran-5-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran (CID 158344710) is lithium;acetic acid;anthracene-9,10-dione;9,10-bis(naphtho[1,2-b][1]benzofuran-5-yl)anthracene-9,10-diol;5-bromonaphtho[1,2-b][1]benzofuran;butane;5-(10-naphtho[1,2-b][1]benzofuran-5-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for lithium;acetic acid;anthracene-9,10-dione;9,10-bis(naphtho[1,2-b][1]benzofuran-5-yl)anthracene-9,10-diol;5-bromonaphtho[1,2-b][1]benzofuran;butane;5-(10-naphtho[1,2-b][1]benzofuran-5-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran?
The canonical SMILES for lithium;acetic acid;anthracene-9,10-dione;9,10-bis(naphtho[1,2-b][1]benzofuran-5-yl)anthracene-9,10-diol;5-bromonaphtho[1,2-b][1]benzofuran;butane;5-(10-naphtho[1,2-b][1]benzofuran-5-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran is Brc1cc2c3ccccc3oc2c2ccccc12.CC(=O)O.O=C1c2ccccc2C(=O)c2ccccc21.OC1(c2cc3c4ccccc4oc3c3ccccc23)c2ccccc2C(O)(c2cc3c4ccccc4oc3c3ccccc23)c2ccccc21.[CH2-]CCC.[Li+].c1ccc2c(c1)oc1c3ccccc3c(-c3c4ccccc4c(-c4cc5c6ccccc6oc5c5ccccc45)c4ccccc34)cc21.
What is the InChIKey of lithium;acetic acid;anthracene-9,10-dione;9,10-bis(naphtho[1,2-b][1]benzofuran-5-yl)anthracene-9,10-diol;5-bromonaphtho[1,2-b][1]benzofuran;butane;5-(10-naphtho[1,2-b][1]benzofuran-5-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran?
The InChIKey is YVFXLESZZUXIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28O4.C46H26O2.C16H9BrO.C14H8O2.C4H9.C2H4O2.Li/c47-45(39-25-33-29-15-5-11-23-41(29)49-43(33)31-17-3-1-13-27(31)39)35-19-7-9-21-37(35)46(48,38-22-10-8-20-36(38)45)40-26-34-30-16-6-12-24-42(30)50-44(34)32-18-4-2-14-28(32)40;1-7-21-35-27(13-1)37(25-39-29-15-9-11-23-41(29)47-45(35)39)43-31-17-3-5-19-33(31)44(34-20-6-4-18-32(34)43)38-26-40-30-16-10-12-24-42(30)48-46(40)36-22-8-2-14-28(36)38;17-14-9-13-11-6-3-4-8-15(11)18-16(13)12-7-2-1-5-10(12)14;15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;1-3-4-2;1-2(3)4;/h1-26,47-48H;1-26H;1-9H;1-8H;1,3-4H2,2H3;1H3,(H,3,4);/q;;;;-1;;+1.
What are the key properties of lithium;acetic acid;anthracene-9,10-dione;9,10-bis(naphtho[1,2-b][1]benzofuran-5-yl)anthracene-9,10-diol;5-bromonaphtho[1,2-b][1]benzofuran;butane;5-(10-naphtho[1,2-b][1]benzofuran-5-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran?
lithium;acetic acid;anthracene-9,10-dione;9,10-bis(naphtho[1,2-b][1]benzofuran-5-yl)anthracene-9,10-diol;5-bromonaphtho[1,2-b][1]benzofuran;butane;5-(10-naphtho[1,2-b][1]benzofuran-5-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran has a molecular weight of 1884.91 g/mol, XLogP of 30.78, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;acetic acid;anthracene-9,10-dione;9,10-bis(naphtho[1,2-b][1]benzofuran-5-yl)anthracene-9,10-diol;5-bromonaphtho[1,2-b][1]benzofuran;butane;5-(10-naphtho[1,2-b][1]benzofuran-5-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 158344710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).