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

C102H81Br3FLiO7 — CID 160535632

IUPAClithium;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
SMILESBrc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.Brc1ccc2ccccc2c1.C1CCOC1.CC(=O)O.F.O=C1c2ccccc2C(=O)c2cc(Br)ccc21.OC1(c2ccc3ccccc3c2)c2ccccc2C(O)(c2ccc3ccccc3c2)c2ccccc21.[CH2-]CCC.[Li+]
InChIInChI=1S/C34H21Br.C34H24O2.C14H7BrO2.C10H7Br.C4H8O.C4H9.C2H4O2.FH.Li/c35-28-17-18-31-32(21-28)34(27-16-14-23-8-2-4-10-25(23)20-27)30-12-6-5-11-29(30)33(31)26-15-13-22-7-1-3-9-24(22)19-26;35-33(27-19-17-23-9-1-3-11-25(23)21-27)29-13-5-7-15-31(29)34(36,32-16-8-6-14-30(32)33)28-20-18-24-10-2-4-12-26(24)22-28;15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-4-5-3-1;1-3-4-2;1-2(3)4;;/h1-21H;1-22,35-36H;1-7H;1-7H;1-4H2;1,3-4H2,2H3;1H3,(H,3,4);1H;/q;;;;;-1;;;+1
InChIKeyQNVSMFSNVDDVLP-UHFFFAOYSA-N
MW1684.41 g/mol
LogP23.76
Rot. Bonds5

About 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

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 (PubChem CID 160535632) has the molecular formula C102H81Br3FLiO7 and a molecular weight of 1684.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;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
PubChem CID160535632
Molecular FormulaC102H81Br3FLiO7
Molecular Weight1684.41 g/mol
Exact Mass1680.37
IUPAC Namelithium;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
SMILESBrc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.Brc1ccc2ccccc2c1.C1CCOC1.CC(=O)O.F.O=C1c2ccccc2C(=O)c2cc(Br)ccc21.OC1(c2ccc3ccccc3c2)c2ccccc2C(O)(c2ccc3ccccc3c2)c2ccccc21.[CH2-]CCC.[Li+]
InChIInChI=1S/C34H21Br.C34H24O2.C14H7BrO2.C10H7Br.C4H8O.C4H9.C2H4O2.FH.Li/c35-28-17-18-31-32(21-28)34(27-16-14-23-8-2-4-10-25(23)20-27)30-12-6-5-11-29(30)33(31)26-15-13-22-7-1-3-9-24(22)19-26;35-33(27-19-17-23-9-1-3-11-25(23)21-27)29-13-5-7-15-31(29)34(36,32-16-8-6-14-30(32)33)28-20-18-24-10-2-4-12-26(24)22-28;15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-4-5-3-1;1-3-4-2;1-2(3)4;;/h1-21H;1-22,35-36H;1-7H;1-7H;1-4H2;1,3-4H2,2H3;1H3,(H,3,4);1H;/q;;;;;-1;;;+1
InChIKeyQNVSMFSNVDDVLP-UHFFFAOYSA-N
XLogP23.76
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001684.41
LogP ≤ 523.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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;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 with MolForge

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Related Compounds

2,6-dibromoanthracene-9,10-dione;2,6-dibromo-9,10-dinaphthalen-2-ylanthracene
CID 162006378
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
9,10-dinaphthalen-2-yl-2-[4-(10-phenylanthracen-9-yl)phenyl]anthracene;9,10-dinaphthalen-2-yl-2-[4-(10-phenylanthracen-9-yl)phenyl]anthracene-9,10-diol
CID 159047940
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
7-hydroxy-7-(6-phenylnaphthalen-2-yl)benzo[a]anthracen-12-one
CID 163498039
9,10-bis(4-methylnaphthalen-1-yl)-2-[7-tri(propan-2-yl)silylnaphthalen-2-yl]anthracene-9,10-diol;1-bromo-4-methylnaphthalene;oxolane;2-[7-tri(propan-2-yl)silylnaphthalen-2-yl]anthracene-9,10-dione
CID 157471558
2-bromo-9,10-bis(4-naphthalen-2-ylphenyl)anthracene
CID 58121670
2-bromotetracene-5,12-dione
CID 15745128
9-(7-bromonaphthalen-2-yl)-10-phenylanthracene
CID 134391865
9-(9,9-dipropylfluoren-2-yl)-10-naphthalen-2-ylanthracene
CID 91416934
2-benzofuran-1,3-dione;7-bromo-10,10-dimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene;2-bromo-9,9-dimethylfluorene;2-(7-bromo-9,9-dimethylfluorene-2-carbonyl)benzoic acid;7-bromo-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-dione;2-(4-bromophenyl)imidazo[1,2-a]pyrimidine;7-bromo-10,10,21-trimethyl-14,21-dinaphthalen-2-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-ol;(10,10-dimethyl-14,21-dinaphthalen-2-yl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl)boronic acid
CID 159468875
11-bromo-9,14-dinaphthalen-2-ylbenzo[b]triphenylene
CID 58151215

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.Brc1ccc2ccccc2c1.C1CCOC1.CC(=O)O.F.O=C1c2ccccc2C(=O)c2cc(Br)ccc21.OC1(c2ccc3ccccc3c2)c2ccccc2C(O)(c2ccc3ccccc3c2)c2ccccc21.[CH2-]CCC.[Li+].
What is the InChIKey of 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?
The InChIKey is QNVSMFSNVDDVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21Br.C34H24O2.C14H7BrO2.C10H7Br.C4H8O.C4H9.C2H4O2.FH.Li/c35-28-17-18-31-32(21-28)34(27-16-14-23-8-2-4-10-25(23)20-27)30-12-6-5-11-29(30)33(31)26-15-13-22-7-1-3-9-24(22)19-26;35-33(27-19-17-23-9-1-3-11-25(23)21-27)29-13-5-7-15-31(29)34(36,32-16-8-6-14-30(32)33)28-20-18-24-10-2-4-12-26(24)22-28;15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-4-5-3-1;1-3-4-2;1-2(3)4;;/h1-21H;1-22,35-36H;1-7H;1-7H;1-4H2;1,3-4H2,2H3;1H3,(H,3,4);1H;/q;;;;;-1;;;+1.
What are the key properties of 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?
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 has a molecular weight of 1684.41 g/mol, XLogP of 23.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160535632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).