2-[7-[4-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-5-phenyl-1,3,4-oxadiazole

C49H33N5O2 — CID 163472098

IUPAC2-[7-[4-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-5-phenyl-1,3,4-oxadiazole
SMILESCC1(c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3ccc(-c5nnc(-c6ccccc6)o5)cc3-4)n2)C=CC=CC1
InChIInChI=1S/C49H33N5O2/c1-48(27-13-4-14-28-48)47-51-43(31-15-5-2-6-16-31)50-44(52-47)33-23-25-35-36-29-34(46-54-53-45(56-46)32-17-7-3-8-18-32)24-26-37(36)49(40(35)30-33)38-19-9-11-21-41(38)55-42-22-12-10-20-39(42)49/h2-27,29-30H,28H2,1H3
InChIKeyBXIZYHSOBJXVTG-UHFFFAOYSA-N
MW723.84 g/mol
LogP11.17
Rot. Bonds5

About 2-[7-[4-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-5-phenyl-1,3,4-oxadiazole

2-[7-[4-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 163472098) has the molecular formula C49H33N5O2 and a molecular weight of 723.84 g/mol. Its IUPAC name is 2-[7-[4-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[7-[4-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-5-phenyl-1,3,4-oxadiazole
PubChem CID163472098
Molecular FormulaC49H33N5O2
Molecular Weight723.84 g/mol
Exact Mass723.26
IUPAC Name2-[7-[4-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-5-phenyl-1,3,4-oxadiazole
SMILESCC1(c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3ccc(-c5nnc(-c6ccccc6)o5)cc3-4)n2)C=CC=CC1
InChIInChI=1S/C49H33N5O2/c1-48(27-13-4-14-28-48)47-51-43(31-15-5-2-6-16-31)50-44(52-47)33-23-25-35-36-29-34(46-54-53-45(56-46)32-17-7-3-8-18-32)24-26-37(36)49(40(35)30-33)38-19-9-11-21-41(38)55-42-22-12-10-20-39(42)49/h2-27,29-30H,28H2,1H3
InChIKeyBXIZYHSOBJXVTG-UHFFFAOYSA-N
XLogP11.17
TPSA86.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.84
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[7-[4-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-5-phenyl-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 153297866
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-5-phenyl-1,3,4-oxadiazole
CID 153297911
2-[6-(4,6-diphenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 153297762
2,4-diphenyl-6-[6-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine
CID 154596947
2-[3-[4-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 163776996
2-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 153297722
2,4-diphenyl-6-(6-spiro[fluorene-9,9'-xanthene]-2-ylnaphthalen-2-yl)-1,3,5-triazine
CID 129263263
2,4-diphenyl-6-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-2-yl]-1,3,5-triazine
CID 153297845
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]quinoxaline
CID 149084502
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-(3,5-diphenylphenyl)-4-phenyl-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 134571454
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 140947408

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[7-[4-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-5-phenyl-1,3,4-oxadiazole (CID 163472098) is 2-[7-[4-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[7-[4-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[7-[4-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-5-phenyl-1,3,4-oxadiazole is CC1(c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3ccc(-c5nnc(-c6ccccc6)o5)cc3-4)n2)C=CC=CC1.
What is the InChIKey of 2-[7-[4-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is BXIZYHSOBJXVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N5O2/c1-48(27-13-4-14-28-48)47-51-43(31-15-5-2-6-16-31)50-44(52-47)33-23-25-35-36-29-34(46-54-53-45(56-46)32-17-7-3-8-18-32)24-26-37(36)49(40(35)30-33)38-19-9-11-21-41(38)55-42-22-12-10-20-39(42)49/h2-27,29-30H,28H2,1H3.
What are the key properties of 2-[7-[4-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-5-phenyl-1,3,4-oxadiazole?
2-[7-[4-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 723.84 g/mol, XLogP of 11.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 163472098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).