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

C53H41N3O — CID 155443411

IUPAC2-cyclohexa-1,5-dien-1-yl-4-(6H-phenalen-2-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(-c5cc6c7c(cccc7c5)CC=C6)n4)CCC=C3)C3(C2=C1)c1ccccc1-c1ccccc13
InChIInChI=1S/C53H41N3O/c1-2-15-34(16-3-1)50-54-51(37-31-35-19-12-17-33-18-13-20-36(32-37)48(33)35)56-52(55-50)42-24-5-4-21-38(42)41-25-14-29-46-49(41)57-47-30-11-10-28-45(47)53(46)43-26-8-6-22-39(43)40-23-7-9-27-44(40)53/h2,4,6-17,19-23,26-29,31-32,41,47H,1,3,5,18,24-25,30H2
InChIKeyZSFKOJDVSUWPBR-UHFFFAOYSA-N
MW735.93 g/mol
LogP12.18
Rot. Bonds4

About 2-cyclohexa-1,5-dien-1-yl-4-(6H-phenalen-2-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-(6H-phenalen-2-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 155443411) has the molecular formula C53H41N3O and a molecular weight of 735.93 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-4-(6H-phenalen-2-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-(6H-phenalen-2-yl)-6-(2-spiro[3,4,5,10a-tetrahydroxanthene-9,9'-fluorene]-4-ylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine
PubChem CID155443411
Molecular FormulaC53H41N3O
Molecular Weight735.93 g/mol
Exact Mass735.32
IUPAC Name2-cyclohexa-1,5-dien-1-yl-4-(6H-phenalen-2-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(-c5cc6c7c(cccc7c5)CC=C6)n4)CCC=C3)C3(C2=C1)c1ccccc1-c1ccccc13
InChIInChI=1S/C53H41N3O/c1-2-15-34(16-3-1)50-54-51(37-31-35-19-12-17-33-18-13-20-36(32-37)48(33)35)56-52(55-50)42-24-5-4-21-38(42)41-25-14-29-46-49(41)57-47-30-11-10-28-45(47)53(46)43-26-8-6-22-39(43)40-23-7-9-27-44(40)53/h2,4,6-17,19-23,26-29,31-32,41,47H,1,3,5,18,24-25,30H2
InChIKeyZSFKOJDVSUWPBR-UHFFFAOYSA-N
XLogP12.18
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.93
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-cyclohexa-1,5-dien-1-yl-4-(6H-phenalen-2-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-(6H-phenalen-2-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-(6H-phenalen-2-yl)-6-(2-spiro[3,4,5,10a-tetrahydroxanthene-9,9'-fluorene]-4-ylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine (CID 155443411) is 2-cyclohexa-1,5-dien-1-yl-4-(6H-phenalen-2-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-(6H-phenalen-2-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-(6H-phenalen-2-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(-c5cc6c7c(cccc7c5)CC=C6)n4)CCC=C3)C3(C2=C1)c1ccccc1-c1ccccc13.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-4-(6H-phenalen-2-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 ZSFKOJDVSUWPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41N3O/c1-2-15-34(16-3-1)50-54-51(37-31-35-19-12-17-33-18-13-20-36(32-37)48(33)35)56-52(55-50)42-24-5-4-21-38(42)41-25-14-29-46-49(41)57-47-30-11-10-28-45(47)53(46)43-26-8-6-22-39(43)40-23-7-9-27-44(40)53/h2,4,6-17,19-23,26-29,31-32,41,47H,1,3,5,18,24-25,30H2.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-4-(6H-phenalen-2-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-(6H-phenalen-2-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 735.93 g/mol, XLogP of 12.18, 4 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-(6H-phenalen-2-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 155443411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).