2-[4-methyl-3-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C46H37N3 — CID 176825239

IUPAC2-[4-methyl-3-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILES[2H]C1([2H])CCCC([2H])([2H])C12c1ccccc1-c1ccc(-c3cccc(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4C)c3)cc12
InChIInChI=1S/C46H37N3/c1-31-22-23-37(45-48-43(32-14-5-2-6-15-32)47-44(49-45)33-16-7-3-8-17-33)29-40(31)36-19-13-18-34(28-36)35-24-25-39-38-20-9-10-21-41(38)46(42(39)30-35)26-11-4-12-27-46/h2-3,5-10,13-25,28-30H,4,11-12,26-27H2,1H3/i26D2,27D2
InChIKeyOBDLCCDTMLQJDO-LXPRZCISSA-N
MW635.85 g/mol
LogP11.75
Rot. Bonds5

About 2-[4-methyl-3-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-methyl-3-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 176825239) has the molecular formula C46H37N3 and a molecular weight of 635.85 g/mol. Its IUPAC name is 2-[4-methyl-3-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-methyl-3-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID176825239
Molecular FormulaC46H37N3
Molecular Weight635.85 g/mol
Exact Mass635.32
IUPAC Name2-[4-methyl-3-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILES[2H]C1([2H])CCCC([2H])([2H])C12c1ccccc1-c1ccc(-c3cccc(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4C)c3)cc12
InChIInChI=1S/C46H37N3/c1-31-22-23-37(45-48-43(32-14-5-2-6-15-32)47-44(49-45)33-16-7-3-8-17-33)29-40(31)36-19-13-18-34(28-36)35-24-25-39-38-20-9-10-21-41(38)46(42(39)30-35)26-11-4-12-27-46/h2-3,5-10,13-25,28-30H,4,11-12,26-27H2,1H3/i26D2,27D2
InChIKeyOBDLCCDTMLQJDO-LXPRZCISSA-N
XLogP11.75
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.85
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-methyl-3-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2,4-diphenyl-6-[2-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazine
CID 176825227
2-[2-methyl-4-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 176825067
2-[3-(2-methyl-5-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-4,6-diphenylpyrimidine
CID 174327618
2,4-diphenyl-6-[3-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 160674553
2-phenyl-4-(3-phenylphenyl)-6-[3-[4-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 159514358
2-phenyl-4-(4-phenylphenyl)-6-[3-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 159556137
CID 176825215
CID 176825215
2,4-diphenyl-6-[4-phenyl-3-(1,1,3,3-tetradeuterio-5,5-dimethylspiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]-1,3,5-triazine
CID 176825136
CID 176825210
CID 176825210
2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine
CID 174301372
2,4-diphenyl-6-[3-(2-phenyl-4-spiro[cyclohexane-1,9'-fluorene]-3'-ylphenyl)phenyl]-1,3,5-triazine
CID 174327344
trimethyl-[4-[4-phenyl-6-[3-(3-spiro[cyclopentane-1,9'-fluorene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]silane
CID 177088340

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-methyl-3-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 176825239) is 2-[4-methyl-3-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-methyl-3-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-methyl-3-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is [2H]C1([2H])CCCC([2H])([2H])C12c1ccccc1-c1ccc(-c3cccc(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc4C)c3)cc12.
What is the InChIKey of 2-[4-methyl-3-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is OBDLCCDTMLQJDO-LXPRZCISSA-N. The full InChI is InChI=1S/C46H37N3/c1-31-22-23-37(45-48-43(32-14-5-2-6-15-32)47-44(49-45)33-16-7-3-8-17-33)29-40(31)36-19-13-18-34(28-36)35-24-25-39-38-20-9-10-21-41(38)46(42(39)30-35)26-11-4-12-27-46/h2-3,5-10,13-25,28-30H,4,11-12,26-27H2,1H3/i26D2,27D2.
What are the key properties of 2-[4-methyl-3-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[4-methyl-3-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 635.85 g/mol, XLogP of 11.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 176825239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).