lithium;4a,9a-dihydroxanthen-9-one;acetic acid;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;9-[5-chloro-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-ol;2-(7-chlorospiro[fluorene-9,9'-xanthene]-4-yl)-4,6-diphenyl-1,3,5-triazine;methane

C123H85Cl3LiN9O7 — CID 157085879

IUPAClithium;4a,9a-dihydroxanthen-9-one;acetic acid;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;9-[5-chloro-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-ol;2-(7-chlorospiro[fluorene-9,9'-xanthene]-4-yl)-4,6-diphenyl-1,3,5-triazine;methane
SMILESC.CC(=O)O.Clc1c[c-]c(-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.Clc1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1-2.O=C1c2ccccc2OC2C=CC=CC12.OC1(c2cc(Cl)ccc2-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc2Oc2ccccc21.[Li+]
InChIInChI=1S/C40H26ClN3O2.C40H24ClN3O.C27H17ClN3.C13H10O2.C2H4O2.CH4.Li/c41-28-23-24-30(34(25-28)40(45)32-19-9-11-21-35(32)46-36-22-12-10-20-33(36)40)29-17-7-8-18-31(29)39-43-37(26-13-3-1-4-14-26)42-38(44-39)27-15-5-2-6-16-27;41-27-22-23-28-33(24-27)40(30-17-7-9-20-34(30)45-35-21-10-8-18-31(35)40)32-19-11-16-29(36(28)32)39-43-37(25-12-3-1-4-13-25)42-38(44-39)26-14-5-2-6-15-26;28-22-17-15-19(16-18-22)23-13-7-8-14-24(23)27-30-25(20-9-3-1-4-10-20)29-26(31-27)21-11-5-2-6-12-21;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-2(3)4;;/h1-25,45H;1-24H;1-15,17-18H;1-9,11H;1H3,(H,3,4);1H4;/q;;-1;;;;+1
InChIKeyZVQCVSPKGXNYFW-UHFFFAOYSA-N
MW1914.39 g/mol
LogP26.67
Rot. Bonds12

About lithium;4a,9a-dihydroxanthen-9-one;acetic acid;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;9-[5-chloro-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-ol;2-(7-chlorospiro[fluorene-9,9'-xanthene]-4-yl)-4,6-diphenyl-1,3,5-triazine;methane

lithium;4a,9a-dihydroxanthen-9-one;acetic acid;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;9-[5-chloro-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-ol;2-(7-chlorospiro[fluorene-9,9'-xanthene]-4-yl)-4,6-diphenyl-1,3,5-triazine;methane (PubChem CID 157085879) has the molecular formula C123H85Cl3LiN9O7 and a molecular weight of 1914.39 g/mol. Its IUPAC name is lithium;4a,9a-dihydroxanthen-9-one;acetic acid;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;9-[5-chloro-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-ol;2-(7-chlorospiro[fluorene-9,9'-xanthene]-4-yl)-4,6-diphenyl-1,3,5-triazine;methane.

Molecular Properties

Compound Namelithium;4a,9a-dihydroxanthen-9-one;acetic acid;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;9-[5-chloro-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-ol;2-(7-chlorospiro[fluorene-9,9'-xanthene]-4-yl)-4,6-diphenyl-1,3,5-triazine;methane
PubChem CID157085879
Molecular FormulaC123H85Cl3LiN9O7
Molecular Weight1914.39 g/mol
Exact Mass1911.58
IUPAC Namelithium;4a,9a-dihydroxanthen-9-one;acetic acid;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;9-[5-chloro-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-ol;2-(7-chlorospiro[fluorene-9,9'-xanthene]-4-yl)-4,6-diphenyl-1,3,5-triazine;methane
SMILESC.CC(=O)O.Clc1c[c-]c(-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.Clc1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1-2.O=C1c2ccccc2OC2C=CC=CC12.OC1(c2cc(Cl)ccc2-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc2Oc2ccccc21.[Li+]
InChIInChI=1S/C40H26ClN3O2.C40H24ClN3O.C27H17ClN3.C13H10O2.C2H4O2.CH4.Li/c41-28-23-24-30(34(25-28)40(45)32-19-9-11-21-35(32)46-36-22-12-10-20-33(36)40)29-17-7-8-18-31(29)39-43-37(26-13-3-1-4-14-26)42-38(44-39)27-15-5-2-6-16-27;41-27-22-23-28-33(24-27)40(30-17-7-9-20-34(30)45-35-21-10-8-18-31(35)40)32-19-11-16-29(36(28)32)39-43-37(25-12-3-1-4-13-25)42-38(44-39)26-14-5-2-6-15-26;28-22-17-15-19(16-18-22)23-13-7-8-14-24(23)27-30-25(20-9-3-1-4-10-20)29-26(31-27)21-11-5-2-6-12-21;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-2(3)4;;/h1-25,45H;1-24H;1-15,17-18H;1-9,11H;1H3,(H,3,4);1H4;/q;;-1;;;;+1
InChIKeyZVQCVSPKGXNYFW-UHFFFAOYSA-N
XLogP26.67
TPSA218.30 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001914.39
LogP ≤ 526.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze lithium;4a,9a-dihydroxanthen-9-one;acetic acid;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;9-[5-chloro-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-ol;2-(7-chlorospiro[fluorene-9,9'-xanthene]-4-yl)-4,6-diphenyl-1,3,5-triazine;methane with MolForge

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Related Compounds

9-[5-chloro-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-ol
CID 153297690
2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 153297864
2-[7-(9,9-dimethylfluoren-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 147172045
2-(7-chlorospiro[fluorene-9,9'-xanthene]-4-yl)-4,6-diphenyl-1,3,5-triazine;9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]carbazole;9H-fluorene
CID 162204009
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 146326888
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]-4-[3-[3-[4-[(9R)-4'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 166738180
2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 146326904
2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-5-phenyl-1,3,4-oxadiazole
CID 146985537
2,4-diphenyl-6-(7-phenylspiro[fluorene-9,9'-xanthene]-1-yl)-1,3,5-triazine
CID 154596998
2-phenyl-4-(3-phenylphenyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-1,3,5-triazine
CID 134571369
2,4-diphenyl-6-[2-[2-[7'-[3-[4-phenyl-6-[3-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]phenyl]-1,3,5-triazine
CID 146343033
2-(3-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 167700860

Frequently Asked Questions

What is the IUPAC name of lithium;4a,9a-dihydroxanthen-9-one;acetic acid;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;9-[5-chloro-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-ol;2-(7-chlorospiro[fluorene-9,9'-xanthene]-4-yl)-4,6-diphenyl-1,3,5-triazine;methane?
The IUPAC name of lithium;4a,9a-dihydroxanthen-9-one;acetic acid;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;9-[5-chloro-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-ol;2-(7-chlorospiro[fluorene-9,9'-xanthene]-4-yl)-4,6-diphenyl-1,3,5-triazine;methane (CID 157085879) is lithium;4a,9a-dihydroxanthen-9-one;acetic acid;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;9-[5-chloro-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-ol;2-(7-chlorospiro[fluorene-9,9'-xanthene]-4-yl)-4,6-diphenyl-1,3,5-triazine;methane.
What is the SMILES notation for lithium;4a,9a-dihydroxanthen-9-one;acetic acid;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;9-[5-chloro-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-ol;2-(7-chlorospiro[fluorene-9,9'-xanthene]-4-yl)-4,6-diphenyl-1,3,5-triazine;methane?
The canonical SMILES for lithium;4a,9a-dihydroxanthen-9-one;acetic acid;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;9-[5-chloro-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-ol;2-(7-chlorospiro[fluorene-9,9'-xanthene]-4-yl)-4,6-diphenyl-1,3,5-triazine;methane is C.CC(=O)O.Clc1c[c-]c(-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.Clc1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c1-2.O=C1c2ccccc2OC2C=CC=CC12.OC1(c2cc(Cl)ccc2-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc2Oc2ccccc21.[Li+].
What is the InChIKey of lithium;4a,9a-dihydroxanthen-9-one;acetic acid;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;9-[5-chloro-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-ol;2-(7-chlorospiro[fluorene-9,9'-xanthene]-4-yl)-4,6-diphenyl-1,3,5-triazine;methane?
The InChIKey is ZVQCVSPKGXNYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26ClN3O2.C40H24ClN3O.C27H17ClN3.C13H10O2.C2H4O2.CH4.Li/c41-28-23-24-30(34(25-28)40(45)32-19-9-11-21-35(32)46-36-22-12-10-20-33(36)40)29-17-7-8-18-31(29)39-43-37(26-13-3-1-4-14-26)42-38(44-39)27-15-5-2-6-16-27;41-27-22-23-28-33(24-27)40(30-17-7-9-20-34(30)45-35-21-10-8-18-31(35)40)32-19-11-16-29(36(28)32)39-43-37(25-12-3-1-4-13-25)42-38(44-39)26-14-5-2-6-15-26;28-22-17-15-19(16-18-22)23-13-7-8-14-24(23)27-30-25(20-9-3-1-4-10-20)29-26(31-27)21-11-5-2-6-12-21;14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;1-2(3)4;;/h1-25,45H;1-24H;1-15,17-18H;1-9,11H;1H3,(H,3,4);1H4;/q;;-1;;;;+1.
What are the key properties of lithium;4a,9a-dihydroxanthen-9-one;acetic acid;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;9-[5-chloro-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-ol;2-(7-chlorospiro[fluorene-9,9'-xanthene]-4-yl)-4,6-diphenyl-1,3,5-triazine;methane?
lithium;4a,9a-dihydroxanthen-9-one;acetic acid;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;9-[5-chloro-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-ol;2-(7-chlorospiro[fluorene-9,9'-xanthene]-4-yl)-4,6-diphenyl-1,3,5-triazine;methane has a molecular weight of 1914.39 g/mol, XLogP of 26.67, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4a,9a-dihydroxanthen-9-one;acetic acid;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;9-[5-chloro-2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]xanthen-9-ol;2-(7-chlorospiro[fluorene-9,9'-xanthene]-4-yl)-4,6-diphenyl-1,3,5-triazine;methane is sourced from PubChem (CID 157085879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).