2',7'-bis(3-chlorophenyl)spiro[adamantane-2,9'-fluorene];deuteriomethane;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid;2-[3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane

C116H100BCl2N9O2 — CID 165012997

IUPAC2',7'-bis(3-chlorophenyl)spiro[adamantane-2,9'-fluorene];deuteriomethane;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid;2-[3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane
SMILESC.C.Clc1cccc(-c2ccc3c(c2)C2(c4cc(-c5cccc(Cl)c5)ccc4-3)C3CC4CC(C3)CC2C4)c1.OB(O)c1nc(-c2ccccc2)nc(-c2ccccc2)n1.[2H]C.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)C4(c6cc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)ccc6-5)C5CC6CC(C5)CC4C6)c3)n2)cc1
InChIInChI=1S/C64H48N6.C34H28Cl2.C15H12BN3O2.3CH4/c1-5-15-42(16-6-1)58-65-59(43-17-7-2-8-18-43)68-62(67-58)50-25-13-23-46(36-50)48-27-29-54-55-30-28-49(39-57(55)64(56(54)38-48)52-32-40-31-41(34-52)35-53(64)33-40)47-24-14-26-51(37-47)63-69-60(44-19-9-3-10-20-44)66-61(70-63)45-21-11-4-12-22-45;35-28-5-1-3-22(16-28)24-7-9-30-31-10-8-25(23-4-2-6-29(36)17-23)19-33(31)34(32(30)18-24)26-12-20-11-21(14-26)15-27(34)13-20;20-16(21)15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;;;/h1-30,36-41,52-53H,31-35H2;1-10,16-21,26-27H,11-15H2;1-10,20-21H;3*1H4/i;;;1D;;
InChIKeyJZFWIIBWBOFYCK-DLWAKCFRSA-N
MW1734.86 g/mol
LogP27.96
Rot. Bonds13

About 2',7'-bis(3-chlorophenyl)spiro[adamantane-2,9'-fluorene];deuteriomethane;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid;2-[3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane

2',7'-bis(3-chlorophenyl)spiro[adamantane-2,9'-fluorene];deuteriomethane;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid;2-[3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane (PubChem CID 165012997) has the molecular formula C116H100BCl2N9O2 and a molecular weight of 1734.86 g/mol. Its IUPAC name is 2',7'-bis(3-chlorophenyl)spiro[adamantane-2,9'-fluorene];deuteriomethane;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid;2-[3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane.

Molecular Properties

Compound Name2',7'-bis(3-chlorophenyl)spiro[adamantane-2,9'-fluorene];deuteriomethane;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid;2-[3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane
PubChem CID165012997
Molecular FormulaC116H100BCl2N9O2
Molecular Weight1734.86 g/mol
Exact Mass1732.75
IUPAC Name2',7'-bis(3-chlorophenyl)spiro[adamantane-2,9'-fluorene];deuteriomethane;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid;2-[3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane
SMILESC.C.Clc1cccc(-c2ccc3c(c2)C2(c4cc(-c5cccc(Cl)c5)ccc4-3)C3CC4CC(C3)CC2C4)c1.OB(O)c1nc(-c2ccccc2)nc(-c2ccccc2)n1.[2H]C.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)C4(c6cc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)ccc6-5)C5CC6CC(C5)CC4C6)c3)n2)cc1
InChIInChI=1S/C64H48N6.C34H28Cl2.C15H12BN3O2.3CH4/c1-5-15-42(16-6-1)58-65-59(43-17-7-2-8-18-43)68-62(67-58)50-25-13-23-46(36-50)48-27-29-54-55-30-28-49(39-57(55)64(56(54)38-48)52-32-40-31-41(34-52)35-53(64)33-40)47-24-14-26-51(37-47)63-69-60(44-19-9-3-10-20-44)66-61(70-63)45-21-11-4-12-22-45;35-28-5-1-3-22(16-28)24-7-9-30-31-10-8-25(23-4-2-6-29(36)17-23)19-33(31)34(32(30)18-24)26-12-20-11-21(14-26)15-27(34)13-20;20-16(21)15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;;;/h1-30,36-41,52-53H,31-35H2;1-10,16-21,26-27H,11-15H2;1-10,20-21H;3*1H4/i;;;1D;;
InChIKeyJZFWIIBWBOFYCK-DLWAKCFRSA-N
XLogP27.96
TPSA156.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001734.86
LogP ≤ 527.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2',7'-bis(3-chlorophenyl)spiro[adamantane-2,9'-fluorene];deuteriomethane;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid;2-[3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane with MolForge

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Related Compounds

2-(6'-chlorospiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 168803912
2-phenyl-4-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353491
2'-chloro-7'-phenylspiro[adamantane-2,9'-fluorene]
CID 169099363
2,4-diphenyl-6-[2-(2-phenylphenyl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-1,3,5-triazine
CID 164811663
2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164819047
2-[3-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164969449
2-(4-fluoranthen-8-ylphenyl)-4-phenyl-6-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,5-triazine
CID 166017987
7'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[adamantane-2,9'-fluorene]-3'-carbonitrile
CID 168798400
2-[7'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine
CID 164818888
2-[3-(4-methylphenyl)-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 147428060
2-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-yl]-4,6-diphenyl-1,3,5-triazine;2-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine;2-[4-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 165062913
2-(7'-dibenzofuran-3-ylspiro[adamantane-2,9'-fluorene]-2'-yl)-4,6-diphenyl-1,3,5-triazine
CID 168803617

Frequently Asked Questions

What is the IUPAC name of 2',7'-bis(3-chlorophenyl)spiro[adamantane-2,9'-fluorene];deuteriomethane;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid;2-[3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane?
The IUPAC name of 2',7'-bis(3-chlorophenyl)spiro[adamantane-2,9'-fluorene];deuteriomethane;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid;2-[3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane (CID 165012997) is 2',7'-bis(3-chlorophenyl)spiro[adamantane-2,9'-fluorene];deuteriomethane;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid;2-[3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane.
What is the SMILES notation for 2',7'-bis(3-chlorophenyl)spiro[adamantane-2,9'-fluorene];deuteriomethane;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid;2-[3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane?
The canonical SMILES for 2',7'-bis(3-chlorophenyl)spiro[adamantane-2,9'-fluorene];deuteriomethane;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid;2-[3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane is C.C.Clc1cccc(-c2ccc3c(c2)C2(c4cc(-c5cccc(Cl)c5)ccc4-3)C3CC4CC(C3)CC2C4)c1.OB(O)c1nc(-c2ccccc2)nc(-c2ccccc2)n1.[2H]C.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)C4(c6cc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)ccc6-5)C5CC6CC(C5)CC4C6)c3)n2)cc1.
What is the InChIKey of 2',7'-bis(3-chlorophenyl)spiro[adamantane-2,9'-fluorene];deuteriomethane;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid;2-[3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane?
The InChIKey is JZFWIIBWBOFYCK-DLWAKCFRSA-N. The full InChI is InChI=1S/C64H48N6.C34H28Cl2.C15H12BN3O2.3CH4/c1-5-15-42(16-6-1)58-65-59(43-17-7-2-8-18-43)68-62(67-58)50-25-13-23-46(36-50)48-27-29-54-55-30-28-49(39-57(55)64(56(54)38-48)52-32-40-31-41(34-52)35-53(64)33-40)47-24-14-26-51(37-47)63-69-60(44-19-9-3-10-20-44)66-61(70-63)45-21-11-4-12-22-45;35-28-5-1-3-22(16-28)24-7-9-30-31-10-8-25(23-4-2-6-29(36)17-23)19-33(31)34(32(30)18-24)26-12-20-11-21(14-26)15-27(34)13-20;20-16(21)15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;;;/h1-30,36-41,52-53H,31-35H2;1-10,16-21,26-27H,11-15H2;1-10,20-21H;3*1H4/i;;;1D;;.
What are the key properties of 2',7'-bis(3-chlorophenyl)spiro[adamantane-2,9'-fluorene];deuteriomethane;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid;2-[3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane?
2',7'-bis(3-chlorophenyl)spiro[adamantane-2,9'-fluorene];deuteriomethane;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid;2-[3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane has a molecular weight of 1734.86 g/mol, XLogP of 27.96, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-bis(3-chlorophenyl)spiro[adamantane-2,9'-fluorene];deuteriomethane;(4,6-diphenyl-1,3,5-triazin-2-yl)boronic acid;2-[3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;methane is sourced from PubChem (CID 165012997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).