2-(3-cyclohexa-1,3-dien-1-ylphenyl)-4-(5-phenylcyclohexa-2,4-dien-1-yl)-6-(2-spiro[3,4,5,10a-tetrahydroxanthene-9,9'-fluorene]-4-ylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine

C58H47N3O — CID 155442959

IUPAC2-(3-cyclohexa-1,3-dien-1-ylphenyl)-4-(5-phenylcyclohexa-2,4-dien-1-yl)-6-(2-spiro[3,4,5,10a-tetrahydroxanthene-9,9'-fluorene]-4-ylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine
SMILESC1=CCCC(c2cccc(-c3nc(C4=C(C5CC=CC6=C5OC5CC=CC=C5C65c6ccccc6-c6ccccc65)C=CCC4)nc(C4C=CC=C(c5ccccc5)C4)n3)c2)=C1
InChIInChI=1S/C58H47N3O/c1-3-18-38(19-4-1)40-22-15-24-42(36-40)55-59-56(43-25-16-23-41(37-43)39-20-5-2-6-21-39)61-57(60-55)48-29-8-7-26-44(48)47-30-17-34-52-54(47)62-53-35-14-13-33-51(53)58(52)49-31-11-9-27-45(49)46-28-10-12-32-50(46)58/h1-5,7,9-20,22-28,31-34,37,42,47,53H,6,8,21,29-30,35-36H2
InChIKeyOFBLKLVVZIRZND-UHFFFAOYSA-N
MW802.03 g/mol
LogP13.58
Rot. Bonds6

About 2-(3-cyclohexa-1,3-dien-1-ylphenyl)-4-(5-phenylcyclohexa-2,4-dien-1-yl)-6-(2-spiro[3,4,5,10a-tetrahydroxanthene-9,9'-fluorene]-4-ylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine

2-(3-cyclohexa-1,3-dien-1-ylphenyl)-4-(5-phenylcyclohexa-2,4-dien-1-yl)-6-(2-spiro[3,4,5,10a-tetrahydroxanthene-9,9'-fluorene]-4-ylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine (PubChem CID 155442959) has the molecular formula C58H47N3O and a molecular weight of 802.03 g/mol. Its IUPAC name is 2-(3-cyclohexa-1,3-dien-1-ylphenyl)-4-(5-phenylcyclohexa-2,4-dien-1-yl)-6-(2-spiro[3,4,5,10a-tetrahydroxanthene-9,9'-fluorene]-4-ylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-cyclohexa-1,3-dien-1-ylphenyl)-4-(5-phenylcyclohexa-2,4-dien-1-yl)-6-(2-spiro[3,4,5,10a-tetrahydroxanthene-9,9'-fluorene]-4-ylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine
PubChem CID155442959
Molecular FormulaC58H47N3O
Molecular Weight802.03 g/mol
Exact Mass801.37
IUPAC Name2-(3-cyclohexa-1,3-dien-1-ylphenyl)-4-(5-phenylcyclohexa-2,4-dien-1-yl)-6-(2-spiro[3,4,5,10a-tetrahydroxanthene-9,9'-fluorene]-4-ylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine
SMILESC1=CCCC(c2cccc(-c3nc(C4=C(C5CC=CC6=C5OC5CC=CC=C5C65c6ccccc6-c6ccccc65)C=CCC4)nc(C4C=CC=C(c5ccccc5)C4)n3)c2)=C1
InChIInChI=1S/C58H47N3O/c1-3-18-38(19-4-1)40-22-15-24-42(36-40)55-59-56(43-25-16-23-41(37-43)39-20-5-2-6-21-39)61-57(60-55)48-29-8-7-26-44(48)47-30-17-34-52-54(47)62-53-35-14-13-33-51(53)58(52)49-31-11-9-27-45(49)46-28-10-12-32-50(46)58/h1-5,7,9-20,22-28,31-34,37,42,47,53H,6,8,21,29-30,35-36H2
InChIKeyOFBLKLVVZIRZND-UHFFFAOYSA-N
XLogP13.58
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.03
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-cyclohexa-1,3-dien-1-ylphenyl)-4-(5-phenylcyclohexa-2,4-dien-1-yl)-6-(2-spiro[3,4,5,10a-tetrahydroxanthene-9,9'-fluorene]-4-ylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexa-1,3-dien-1-ylphenyl)-4-(5-phenylcyclohexa-2,4-dien-1-yl)-6-(2-spiro[3,4,5,10a-tetrahydroxanthene-9,9'-fluorene]-4-ylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine?
The IUPAC name of 2-(3-cyclohexa-1,3-dien-1-ylphenyl)-4-(5-phenylcyclohexa-2,4-dien-1-yl)-6-(2-spiro[3,4,5,10a-tetrahydroxanthene-9,9'-fluorene]-4-ylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine (CID 155442959) is 2-(3-cyclohexa-1,3-dien-1-ylphenyl)-4-(5-phenylcyclohexa-2,4-dien-1-yl)-6-(2-spiro[3,4,5,10a-tetrahydroxanthene-9,9'-fluorene]-4-ylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(3-cyclohexa-1,3-dien-1-ylphenyl)-4-(5-phenylcyclohexa-2,4-dien-1-yl)-6-(2-spiro[3,4,5,10a-tetrahydroxanthene-9,9'-fluorene]-4-ylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-(3-cyclohexa-1,3-dien-1-ylphenyl)-4-(5-phenylcyclohexa-2,4-dien-1-yl)-6-(2-spiro[3,4,5,10a-tetrahydroxanthene-9,9'-fluorene]-4-ylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine is C1=CCCC(c2cccc(-c3nc(C4=C(C5CC=CC6=C5OC5CC=CC=C5C65c6ccccc6-c6ccccc65)C=CCC4)nc(C4C=CC=C(c5ccccc5)C4)n3)c2)=C1.
What is the InChIKey of 2-(3-cyclohexa-1,3-dien-1-ylphenyl)-4-(5-phenylcyclohexa-2,4-dien-1-yl)-6-(2-spiro[3,4,5,10a-tetrahydroxanthene-9,9'-fluorene]-4-ylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine?
The InChIKey is OFBLKLVVZIRZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H47N3O/c1-3-18-38(19-4-1)40-22-15-24-42(36-40)55-59-56(43-25-16-23-41(37-43)39-20-5-2-6-21-39)61-57(60-55)48-29-8-7-26-44(48)47-30-17-34-52-54(47)62-53-35-14-13-33-51(53)58(52)49-31-11-9-27-45(49)46-28-10-12-32-50(46)58/h1-5,7,9-20,22-28,31-34,37,42,47,53H,6,8,21,29-30,35-36H2.
What are the key properties of 2-(3-cyclohexa-1,3-dien-1-ylphenyl)-4-(5-phenylcyclohexa-2,4-dien-1-yl)-6-(2-spiro[3,4,5,10a-tetrahydroxanthene-9,9'-fluorene]-4-ylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine?
2-(3-cyclohexa-1,3-dien-1-ylphenyl)-4-(5-phenylcyclohexa-2,4-dien-1-yl)-6-(2-spiro[3,4,5,10a-tetrahydroxanthene-9,9'-fluorene]-4-ylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine has a molecular weight of 802.03 g/mol, XLogP of 13.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexa-1,3-dien-1-ylphenyl)-4-(5-phenylcyclohexa-2,4-dien-1-yl)-6-(2-spiro[3,4,5,10a-tetrahydroxanthene-9,9'-fluorene]-4-ylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine is sourced from PubChem (CID 155442959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).