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

C56H45N3O — CID 155443409

IUPAC2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-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=CCC2OC3=C(C=CCC3C3=C(c4nc(C5=CCCC=C5)nc(-c5ccc(C6C=CC=CC6)c6ccccc56)n4)CCC=C3)C3(C2=C1)c1ccccc1-c1ccccc13
InChIInChI=1S/C56H45N3O/c1-3-18-36(19-4-1)38-34-35-46(40-23-8-7-22-39(38)40)55-58-53(37-20-5-2-6-21-37)57-54(59-55)45-27-10-9-24-41(45)44-28-17-32-50-52(44)60-51-33-16-15-31-49(51)56(50)47-29-13-11-25-42(47)43-26-12-14-30-48(43)56/h1,3-5,7-9,11-18,20-26,29-32,34-36,44,51H,2,6,10,19,27-28,33H2
InChIKeyKHVJPICFLNCYDX-UHFFFAOYSA-N
MW776.00 g/mol
LogP13.21
Rot. Bonds5

About 2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-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-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-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 155443409) has the molecular formula C56H45N3O and a molecular weight of 776.00 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-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-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-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 CID155443409
Molecular FormulaC56H45N3O
Molecular Weight776.00 g/mol
Exact Mass775.36
IUPAC Name2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-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=CCC2OC3=C(C=CCC3C3=C(c4nc(C5=CCCC=C5)nc(-c5ccc(C6C=CC=CC6)c6ccccc56)n4)CCC=C3)C3(C2=C1)c1ccccc1-c1ccccc13
InChIInChI=1S/C56H45N3O/c1-3-18-36(19-4-1)38-34-35-46(40-23-8-7-22-39(38)40)55-58-53(37-20-5-2-6-21-37)57-54(59-55)45-27-10-9-24-41(45)44-28-17-32-50-52(44)60-51-33-16-15-31-49(51)56(50)47-29-13-11-25-42(47)43-26-12-14-30-48(43)56/h1,3-5,7-9,11-18,20-26,29-32,34-36,44,51H,2,6,10,19,27-28,33H2
InChIKeyKHVJPICFLNCYDX-UHFFFAOYSA-N
XLogP13.21
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.00
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-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-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-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-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-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 155443409) is 2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-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-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-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-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-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=CCC2OC3=C(C=CCC3C3=C(c4nc(C5=CCCC=C5)nc(-c5ccc(C6C=CC=CC6)c6ccccc56)n4)CCC=C3)C3(C2=C1)c1ccccc1-c1ccccc13.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-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 KHVJPICFLNCYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45N3O/c1-3-18-36(19-4-1)38-34-35-46(40-23-8-7-22-39(38)40)55-58-53(37-20-5-2-6-21-37)57-54(59-55)45-27-10-9-24-41(45)44-28-17-32-50-52(44)60-51-33-16-15-31-49(51)56(50)47-29-13-11-25-42(47)43-26-12-14-30-48(43)56/h1,3-5,7-9,11-18,20-26,29-32,34-36,44,51H,2,6,10,19,27-28,33H2.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-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-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-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 776.00 g/mol, XLogP of 13.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylnaphthalen-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 155443409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).