2-(5,6-dihydronaphthalen-2-yl)-4-phenyl-6-(4-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-2-ylphenyl)-1,3,5-triazine

C50H37N3O — CID 163698650

IUPAC2-(5,6-dihydronaphthalen-2-yl)-4-phenyl-6-(4-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-2-ylphenyl)-1,3,5-triazine
SMILESC1=Cc2cc(-c3nc(-c4ccccc4)nc(-c4ccc(C5=CC6C(C=C5)OC5=CCCC=C5C65c6ccccc6-c6ccccc65)cc4)n3)ccc2CC1
InChIInChI=1S/C50H37N3O/c1-2-13-34(14-3-1)47-51-48(53-49(52-47)38-27-24-32-12-4-5-15-36(32)30-38)35-25-22-33(23-26-35)37-28-29-46-44(31-37)50(43-20-10-11-21-45(43)54-46)41-18-8-6-16-39(41)40-17-7-9-19-42(40)50/h1-3,5-9,13-31,44,46H,4,10-12H2
InChIKeyJZBGMFXDXZWUMG-UHFFFAOYSA-N
MW695.87 g/mol
LogP11.37
Rot. Bonds4

About 2-(5,6-dihydronaphthalen-2-yl)-4-phenyl-6-(4-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-2-ylphenyl)-1,3,5-triazine

2-(5,6-dihydronaphthalen-2-yl)-4-phenyl-6-(4-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-2-ylphenyl)-1,3,5-triazine (PubChem CID 163698650) has the molecular formula C50H37N3O and a molecular weight of 695.87 g/mol. Its IUPAC name is 2-(5,6-dihydronaphthalen-2-yl)-4-phenyl-6-(4-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-2-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(5,6-dihydronaphthalen-2-yl)-4-phenyl-6-(4-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-2-ylphenyl)-1,3,5-triazine
PubChem CID163698650
Molecular FormulaC50H37N3O
Molecular Weight695.87 g/mol
Exact Mass695.29
IUPAC Name2-(5,6-dihydronaphthalen-2-yl)-4-phenyl-6-(4-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-2-ylphenyl)-1,3,5-triazine
SMILESC1=Cc2cc(-c3nc(-c4ccccc4)nc(-c4ccc(C5=CC6C(C=C5)OC5=CCCC=C5C65c6ccccc6-c6ccccc65)cc4)n3)ccc2CC1
InChIInChI=1S/C50H37N3O/c1-2-13-34(14-3-1)47-51-48(53-49(52-47)38-27-24-32-12-4-5-15-36(32)30-38)35-25-22-33(23-26-35)37-28-29-46-44(31-37)50(43-20-10-11-21-45(43)54-46)41-18-8-6-16-39(41)40-17-7-9-19-42(40)50/h1-3,5-9,13-31,44,46H,4,10-12H2
InChIKeyJZBGMFXDXZWUMG-UHFFFAOYSA-N
XLogP11.37
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.87
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(5,6-dihydronaphthalen-2-yl)-4-phenyl-6-(4-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-2-ylphenyl)-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dihydronaphthalen-2-yl)-4-phenyl-6-(4-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-2-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(5,6-dihydronaphthalen-2-yl)-4-phenyl-6-(4-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-2-ylphenyl)-1,3,5-triazine (CID 163698650) is 2-(5,6-dihydronaphthalen-2-yl)-4-phenyl-6-(4-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-2-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(5,6-dihydronaphthalen-2-yl)-4-phenyl-6-(4-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-2-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(5,6-dihydronaphthalen-2-yl)-4-phenyl-6-(4-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-2-ylphenyl)-1,3,5-triazine is C1=Cc2cc(-c3nc(-c4ccccc4)nc(-c4ccc(C5=CC6C(C=C5)OC5=CCCC=C5C65c6ccccc6-c6ccccc65)cc4)n3)ccc2CC1.
What is the InChIKey of 2-(5,6-dihydronaphthalen-2-yl)-4-phenyl-6-(4-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-2-ylphenyl)-1,3,5-triazine?
The InChIKey is JZBGMFXDXZWUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37N3O/c1-2-13-34(14-3-1)47-51-48(53-49(52-47)38-27-24-32-12-4-5-15-36(32)30-38)35-25-22-33(23-26-35)37-28-29-46-44(31-37)50(43-20-10-11-21-45(43)54-46)41-18-8-6-16-39(41)40-17-7-9-19-42(40)50/h1-3,5-9,13-31,44,46H,4,10-12H2.
What are the key properties of 2-(5,6-dihydronaphthalen-2-yl)-4-phenyl-6-(4-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-2-ylphenyl)-1,3,5-triazine?
2-(5,6-dihydronaphthalen-2-yl)-4-phenyl-6-(4-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-2-ylphenyl)-1,3,5-triazine has a molecular weight of 695.87 g/mol, XLogP of 11.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dihydronaphthalen-2-yl)-4-phenyl-6-(4-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-2-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 163698650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).