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

C52H34N4O — CID 167364613

IUPAC2-[4'-[4-(3-methyl-4-pyridinyl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCc1cnccc1-c1ccc(-c2cccc3c2Oc2ccccc2C32c3ccccc3-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)cc1
InChIInChI=1S/C52H34N4O/c1-33-32-53-30-29-39(33)34-23-25-35(26-24-34)40-18-12-21-46-48(40)57-47-22-11-10-20-45(47)52(46)43-19-9-8-17-41(43)42-31-38(27-28-44(42)52)51-55-49(36-13-4-2-5-14-36)54-50(56-51)37-15-6-3-7-16-37/h2-32H,1H3
InChIKeyKNYCLDXWGUVITQ-UHFFFAOYSA-N
MW730.87 g/mol
LogP12.38
Rot. Bonds5

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

2-[4'-[4-(3-methyl-4-pyridinyl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 167364613) has the molecular formula C52H34N4O and a molecular weight of 730.87 g/mol. Its IUPAC name is 2-[4'-[4-(3-methyl-4-pyridinyl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4'-[4-(3-methyl-4-pyridinyl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID167364613
Molecular FormulaC52H34N4O
Molecular Weight730.87 g/mol
Exact Mass730.27
IUPAC Name2-[4'-[4-(3-methyl-4-pyridinyl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCc1cnccc1-c1ccc(-c2cccc3c2Oc2ccccc2C32c3ccccc3-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)cc1
InChIInChI=1S/C52H34N4O/c1-33-32-53-30-29-39(33)34-23-25-35(26-24-34)40-18-12-21-46-48(40)57-47-22-11-10-20-45(47)52(46)43-19-9-8-17-41(43)42-31-38(27-28-44(42)52)51-55-49(36-13-4-2-5-14-36)54-50(56-51)37-15-6-3-7-16-37/h2-32H,1H3
InChIKeyKNYCLDXWGUVITQ-UHFFFAOYSA-N
XLogP12.38
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.87
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-methyl-4-(2-methylphenyl)phenyl]-4-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 130379362
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 137388725
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 130379042
2-methyl-4-[3'-[2-[3-(4-methyl-3-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 167364470
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 137388381
2,4-diphenyl-6-[4-(6-pyridin-4-ylspiro[fluorene-9,9'-xanthene]-3-yl)phenyl]-1,3,5-triazine
CID 167177935
2,4-diphenyl-6-[6-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine
CID 154596947
CID 146184431
CID 146184431
2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazine
CID 160749645
2-[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 153297786
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
4,6-bis(4-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 140947301

Frequently Asked Questions

What is the IUPAC name of 2-[4'-[4-(3-methyl-4-pyridinyl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4'-[4-(3-methyl-4-pyridinyl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine (CID 167364613) is 2-[4'-[4-(3-methyl-4-pyridinyl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4'-[4-(3-methyl-4-pyridinyl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4'-[4-(3-methyl-4-pyridinyl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine is Cc1cnccc1-c1ccc(-c2cccc3c2Oc2ccccc2C32c3ccccc3-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)cc1.
What is the InChIKey of 2-[4'-[4-(3-methyl-4-pyridinyl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is KNYCLDXWGUVITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4O/c1-33-32-53-30-29-39(33)34-23-25-35(26-24-34)40-18-12-21-46-48(40)57-47-22-11-10-20-45(47)52(46)43-19-9-8-17-41(43)42-31-38(27-28-44(42)52)51-55-49(36-13-4-2-5-14-36)54-50(56-51)37-15-6-3-7-16-37/h2-32H,1H3.
What are the key properties of 2-[4'-[4-(3-methyl-4-pyridinyl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine?
2-[4'-[4-(3-methyl-4-pyridinyl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 730.87 g/mol, XLogP of 12.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4'-[4-(3-methyl-4-pyridinyl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 167364613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).