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

C40H33N3 — CID 176825067

IUPAC2-[2-methyl-4-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILES[2H]C1([2H])CCCC([2H])([2H])C12c1ccccc1-c1ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c(C)c3)cc12
InChIInChI=1S/C40H33N3/c1-27-25-30(31-20-22-34-33-17-9-10-18-35(33)40(36(34)26-31)23-11-4-12-24-40)19-21-32(27)39-42-37(28-13-5-2-6-14-28)41-38(43-39)29-15-7-3-8-16-29/h2-3,5-10,13-22,25-26H,4,11-12,23-24H2,1H3/i23D2,24D2
InChIKeyUBFFSTFGZQIEFT-VBUDNUALSA-N
MW559.75 g/mol
LogP10.08
Rot. Bonds4

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

2-[2-methyl-4-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 176825067) has the molecular formula C40H33N3 and a molecular weight of 559.75 g/mol. Its IUPAC name is 2-[2-methyl-4-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[2-methyl-4-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID176825067
Molecular FormulaC40H33N3
Molecular Weight559.75 g/mol
Exact Mass559.29
IUPAC Name2-[2-methyl-4-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILES[2H]C1([2H])CCCC([2H])([2H])C12c1ccccc1-c1ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c(C)c3)cc12
InChIInChI=1S/C40H33N3/c1-27-25-30(31-20-22-34-33-17-9-10-18-35(33)40(36(34)26-31)23-11-4-12-24-40)19-21-32(27)39-42-37(28-13-5-2-6-14-28)41-38(43-39)29-15-7-3-8-16-29/h2-3,5-10,13-22,25-26H,4,11-12,23-24H2,1H3/i23D2,24D2
InChIKeyUBFFSTFGZQIEFT-VBUDNUALSA-N
XLogP10.08
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-[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
CID 176825215
CID 176825215
CID 176825210
CID 176825210
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
2,4-diphenyl-6-[3-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 160674553
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
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine
CID 158061276
2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[3-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(4-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)phenyl]phenyl]pyrimidine
CID 158061273
2,4-diphenyl-6-[3-(2-phenyl-6-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]-1,3,5-triazine
CID 174301372
CID 176825213
CID 176825213

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 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) is 2-[2-methyl-4-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[2-methyl-4-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[2-methyl-4-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is [2H]C1([2H])CCCC([2H])([2H])C12c1ccccc1-c1ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c(C)c3)cc12.
What is the InChIKey of 2-[2-methyl-4-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is UBFFSTFGZQIEFT-VBUDNUALSA-N. The full InChI is InChI=1S/C40H33N3/c1-27-25-30(31-20-22-34-33-17-9-10-18-35(33)40(36(34)26-31)23-11-4-12-24-40)19-21-32(27)39-42-37(28-13-5-2-6-14-28)41-38(43-39)29-15-7-3-8-16-29/h2-3,5-10,13-22,25-26H,4,11-12,23-24H2,1H3/i23D2,24D2.
What are the key properties of 2-[2-methyl-4-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[2-methyl-4-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 559.75 g/mol, XLogP of 10.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 176825067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).