2-cyclohexa-2,4-dien-1-yl-4-(4-phenylphenyl)-6-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-4-yl-1,3,5-triazine

C46H35N3O — CID 155442553

IUPAC2-cyclohexa-2,4-dien-1-yl-4-(4-phenylphenyl)-6-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-4-yl-1,3,5-triazine
SMILESC1=CCC(c2nc(C3=CC=CC4C3OC3=CCCC=C3C43c4ccccc4-c4ccccc43)nc(-c3ccc(-c4ccccc4)cc3)n2)C=C1
InChIInChI=1S/C46H35N3O/c1-3-14-30(15-4-1)31-26-28-33(29-27-31)44-47-43(32-16-5-2-6-17-32)48-45(49-44)36-20-13-24-40-42(36)50-41-25-12-11-23-39(41)46(40)37-21-9-7-18-34(37)35-19-8-10-22-38(35)46/h1-10,13-16,18-29,32,40,42H,11-12,17H2
InChIKeyAQCBZQCDJAZLLC-UHFFFAOYSA-N
MW645.81 g/mol
LogP10.34
Rot. Bonds4

About 2-cyclohexa-2,4-dien-1-yl-4-(4-phenylphenyl)-6-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-4-yl-1,3,5-triazine

2-cyclohexa-2,4-dien-1-yl-4-(4-phenylphenyl)-6-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-4-yl-1,3,5-triazine (PubChem CID 155442553) has the molecular formula C46H35N3O and a molecular weight of 645.81 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-4-(4-phenylphenyl)-6-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-4-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-4-(4-phenylphenyl)-6-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-4-yl-1,3,5-triazine
PubChem CID155442553
Molecular FormulaC46H35N3O
Molecular Weight645.81 g/mol
Exact Mass645.28
IUPAC Name2-cyclohexa-2,4-dien-1-yl-4-(4-phenylphenyl)-6-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-4-yl-1,3,5-triazine
SMILESC1=CCC(c2nc(C3=CC=CC4C3OC3=CCCC=C3C43c4ccccc4-c4ccccc43)nc(-c3ccc(-c4ccccc4)cc3)n2)C=C1
InChIInChI=1S/C46H35N3O/c1-3-14-30(15-4-1)31-26-28-33(29-27-31)44-47-43(32-16-5-2-6-17-32)48-45(49-44)36-20-13-24-40-42(36)50-41-25-12-11-23-39(41)46(40)37-21-9-7-18-34(37)35-19-8-10-22-38(35)46/h1-10,13-16,18-29,32,40,42H,11-12,17H2
InChIKeyAQCBZQCDJAZLLC-UHFFFAOYSA-N
XLogP10.34
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.81
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-(4-phenylphenyl)-6-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-4-yl-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-(4-phenylphenyl)-6-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-4-yl-1,3,5-triazine (CID 155442553) is 2-cyclohexa-2,4-dien-1-yl-4-(4-phenylphenyl)-6-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-4-yl-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-4-(4-phenylphenyl)-6-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-4-yl-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-4-(4-phenylphenyl)-6-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-4-yl-1,3,5-triazine is C1=CCC(c2nc(C3=CC=CC4C3OC3=CCCC=C3C43c4ccccc4-c4ccccc43)nc(-c3ccc(-c4ccccc4)cc3)n2)C=C1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-4-(4-phenylphenyl)-6-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-4-yl-1,3,5-triazine?
The InChIKey is AQCBZQCDJAZLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N3O/c1-3-14-30(15-4-1)31-26-28-33(29-27-31)44-47-43(32-16-5-2-6-17-32)48-45(49-44)36-20-13-24-40-42(36)50-41-25-12-11-23-39(41)46(40)37-21-9-7-18-34(37)35-19-8-10-22-38(35)46/h1-10,13-16,18-29,32,40,42H,11-12,17H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-4-(4-phenylphenyl)-6-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-4-yl-1,3,5-triazine?
2-cyclohexa-2,4-dien-1-yl-4-(4-phenylphenyl)-6-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-4-yl-1,3,5-triazine has a molecular weight of 645.81 g/mol, XLogP of 10.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-4-(4-phenylphenyl)-6-spiro[4a,6,7,9a-tetrahydroxanthene-9,9'-fluorene]-4-yl-1,3,5-triazine is sourced from PubChem (CID 155442553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).