dilithium;2-bromo-4-chloro-1-iodobenzene;2-[2-(2-bromo-4-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;butane;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;oxolane

C95H80BBr2Cl3ILi2N9O3 — CID 157458997

IUPACdilithium;2-bromo-4-chloro-1-iodobenzene;2-[2-(2-bromo-4-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;butane;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;oxolane
SMILESC1CCOC1.CC1(C)OB(c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)OC1(C)C.Clc1c[c-]c(-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.Clc1ccc(-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(Br)c1.Clc1ccc(I)c(Br)c1.[CH2-]CCC.[Li+].[Li+]
InChIInChI=1S/C27H26BN3O2.C27H17BrClN3.C27H17ClN3.C6H3BrClI.C4H8O.C4H9.2Li/c1-26(2)27(3,4)33-28(32-26)22-18-12-11-17-21(22)25-30-23(19-13-7-5-8-14-19)29-24(31-25)20-15-9-6-10-16-20;28-24-17-20(29)15-16-22(24)21-13-7-8-14-23(21)27-31-25(18-9-3-1-4-10-18)30-26(32-27)19-11-5-2-6-12-19;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;7-5-3-4(8)1-2-6(5)9;1-2-4-5-3-1;1-3-4-2;;/h5-18H,1-4H3;1-17H;1-15,17-18H;1-3H;1-4H2;1,3-4H2,2H3;;/q;;-1;;;-1;2*+1
InChIKeyDBEXDTUYFZFGAZ-UHFFFAOYSA-N
MW1813.51 g/mol
LogP20.25
Rot. Bonds13

About dilithium;2-bromo-4-chloro-1-iodobenzene;2-[2-(2-bromo-4-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;butane;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;oxolane

dilithium;2-bromo-4-chloro-1-iodobenzene;2-[2-(2-bromo-4-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;butane;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;oxolane (PubChem CID 157458997) has the molecular formula C95H80BBr2Cl3ILi2N9O3 and a molecular weight of 1813.51 g/mol. Its IUPAC name is dilithium;2-bromo-4-chloro-1-iodobenzene;2-[2-(2-bromo-4-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;butane;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;oxolane.

Molecular Properties

Compound Namedilithium;2-bromo-4-chloro-1-iodobenzene;2-[2-(2-bromo-4-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;butane;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;oxolane
PubChem CID157458997
Molecular FormulaC95H80BBr2Cl3ILi2N9O3
Molecular Weight1813.51 g/mol
Exact Mass1809.33
IUPAC Namedilithium;2-bromo-4-chloro-1-iodobenzene;2-[2-(2-bromo-4-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;butane;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;oxolane
SMILESC1CCOC1.CC1(C)OB(c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)OC1(C)C.Clc1c[c-]c(-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.Clc1ccc(-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(Br)c1.Clc1ccc(I)c(Br)c1.[CH2-]CCC.[Li+].[Li+]
InChIInChI=1S/C27H26BN3O2.C27H17BrClN3.C27H17ClN3.C6H3BrClI.C4H8O.C4H9.2Li/c1-26(2)27(3,4)33-28(32-26)22-18-12-11-17-21(22)25-30-23(19-13-7-5-8-14-19)29-24(31-25)20-15-9-6-10-16-20;28-24-17-20(29)15-16-22(24)21-13-7-8-14-23(21)27-31-25(18-9-3-1-4-10-18)30-26(32-27)19-11-5-2-6-12-19;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;7-5-3-4(8)1-2-6(5)9;1-2-4-5-3-1;1-3-4-2;;/h5-18H,1-4H3;1-17H;1-15,17-18H;1-3H;1-4H2;1,3-4H2,2H3;;/q;;-1;;;-1;2*+1
InChIKeyDBEXDTUYFZFGAZ-UHFFFAOYSA-N
XLogP20.25
TPSA143.70 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001813.51
LogP ≤ 520.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze dilithium;2-bromo-4-chloro-1-iodobenzene;2-[2-(2-bromo-4-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;butane;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;oxolane with MolForge

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Related Compounds

1-Bromo-4-chloro-2-iodobenzene;2-[4-[2-(2-bromo-5-chlorophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 157621662
2-Bromo-1-chloro-3-iodobenzene;2-[2-(2-bromo-3-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 158200328
2-[4-(2-Bromo-5-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;oxolane
CID 159304628
1-Bromo-4-chloro-2-iodobenzene;2-[2-(2-bromo-5-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 159928666
2-[4-[4-[3-(4-Bromophenyl)-1-adamantyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-chloro-4,6-diphenyl-1,3,5-triazine;(4-chlorophenyl)boronic acid;2-(4-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,2-dioxaborolane
CID 165010373

Frequently Asked Questions

What is the IUPAC name of dilithium;2-bromo-4-chloro-1-iodobenzene;2-[2-(2-bromo-4-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;butane;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;oxolane?
The IUPAC name of dilithium;2-bromo-4-chloro-1-iodobenzene;2-[2-(2-bromo-4-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;butane;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;oxolane (CID 157458997) is dilithium;2-bromo-4-chloro-1-iodobenzene;2-[2-(2-bromo-4-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;butane;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;oxolane.
What is the SMILES notation for dilithium;2-bromo-4-chloro-1-iodobenzene;2-[2-(2-bromo-4-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;butane;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;oxolane?
The canonical SMILES for dilithium;2-bromo-4-chloro-1-iodobenzene;2-[2-(2-bromo-4-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;butane;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;oxolane is C1CCOC1.CC1(C)OB(c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)OC1(C)C.Clc1c[c-]c(-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.Clc1ccc(-c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(Br)c1.Clc1ccc(I)c(Br)c1.[CH2-]CCC.[Li+].[Li+].
What is the InChIKey of dilithium;2-bromo-4-chloro-1-iodobenzene;2-[2-(2-bromo-4-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;butane;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;oxolane?
The InChIKey is DBEXDTUYFZFGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BN3O2.C27H17BrClN3.C27H17ClN3.C6H3BrClI.C4H8O.C4H9.2Li/c1-26(2)27(3,4)33-28(32-26)22-18-12-11-17-21(22)25-30-23(19-13-7-5-8-14-19)29-24(31-25)20-15-9-6-10-16-20;28-24-17-20(29)15-16-22(24)21-13-7-8-14-23(21)27-31-25(18-9-3-1-4-10-18)30-26(32-27)19-11-5-2-6-12-19;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;7-5-3-4(8)1-2-6(5)9;1-2-4-5-3-1;1-3-4-2;;/h5-18H,1-4H3;1-17H;1-15,17-18H;1-3H;1-4H2;1,3-4H2,2H3;;/q;;-1;;;-1;2*+1.
What are the key properties of dilithium;2-bromo-4-chloro-1-iodobenzene;2-[2-(2-bromo-4-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;butane;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;oxolane?
dilithium;2-bromo-4-chloro-1-iodobenzene;2-[2-(2-bromo-4-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;butane;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;oxolane has a molecular weight of 1813.51 g/mol, XLogP of 20.25, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;2-bromo-4-chloro-1-iodobenzene;2-[2-(2-bromo-4-chlorophenyl)phenyl]-4,6-diphenyl-1,3,5-triazine;butane;2-[2-(4-chlorobenzene-6-id-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;oxolane is sourced from PubChem (CID 157458997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).