2,4-bis(3-phenylcyclohexa-1,5-dien-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine

C58H41N3O — CID 155442756

IUPAC2,4-bis(3-phenylcyclohexa-1,5-dien-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
SMILESC1=CC(c2nc(C3=CC(c4ccccc4)CC=C3)nc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)c3)n2)=CC(c2ccccc2)C1
InChIInChI=1S/C58H41N3O/c1-3-16-38(17-4-1)40-20-13-23-44(34-40)55-59-56(45-24-14-21-41(35-45)39-18-5-2-6-19-39)61-57(60-55)46-25-15-22-42(36-46)43-32-33-52-54(37-43)62-53-31-12-11-30-51(53)58(52)49-28-9-7-26-47(49)48-27-8-10-29-50(48)58/h1-19,22-37,40-41H,20-21H2
InChIKeyBBXHZSIHTWAAFO-UHFFFAOYSA-N
MW795.99 g/mol
LogP13.93
Rot. Bonds6

About 2,4-bis(3-phenylcyclohexa-1,5-dien-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine

2,4-bis(3-phenylcyclohexa-1,5-dien-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine (PubChem CID 155442756) has the molecular formula C58H41N3O and a molecular weight of 795.99 g/mol. Its IUPAC name is 2,4-bis(3-phenylcyclohexa-1,5-dien-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(3-phenylcyclohexa-1,5-dien-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
PubChem CID155442756
Molecular FormulaC58H41N3O
Molecular Weight795.99 g/mol
Exact Mass795.32
IUPAC Name2,4-bis(3-phenylcyclohexa-1,5-dien-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
SMILESC1=CC(c2nc(C3=CC(c4ccccc4)CC=C3)nc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)c3)n2)=CC(c2ccccc2)C1
InChIInChI=1S/C58H41N3O/c1-3-16-38(17-4-1)40-20-13-23-44(34-40)55-59-56(45-24-14-21-41(35-45)39-18-5-2-6-19-39)61-57(60-55)46-25-15-22-42(36-46)43-32-33-52-54(37-43)62-53-31-12-11-30-51(53)58(52)49-28-9-7-26-47(49)48-27-8-10-29-50(48)58/h1-19,22-37,40-41H,20-21H2
InChIKeyBBXHZSIHTWAAFO-UHFFFAOYSA-N
XLogP13.93
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.99
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-diphenyl-2-[3-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]pyrimidine
CID 129263415
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 139521262
4-phenyl-6-(3-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]pyrimidine
CID 140947168
2-[4-[4-[1-methyl-7'-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-yl]phenyl]phenyl]-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine
CID 155442466
2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine
CID 160865421
2,4-diphenyl-6-[3-(3-spiro[benzo[b]xanthene-12,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine
CID 155054955
2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
CID 139521184
4-phenyl-6-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]pyrimidine
CID 137389330
2-phenyl-4-(3-phenylphenyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-1,3,5-triazine
CID 134571369
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 140947408
4-naphthalen-2-yl-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 137389240
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 155443482

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-phenylcyclohexa-1,5-dien-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2,4-bis(3-phenylcyclohexa-1,5-dien-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine (CID 155442756) is 2,4-bis(3-phenylcyclohexa-1,5-dien-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(3-phenylcyclohexa-1,5-dien-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2,4-bis(3-phenylcyclohexa-1,5-dien-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine is C1=CC(c2nc(C3=CC(c4ccccc4)CC=C3)nc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4C54c5ccccc5-c5ccccc54)c3)n2)=CC(c2ccccc2)C1.
What is the InChIKey of 2,4-bis(3-phenylcyclohexa-1,5-dien-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine?
The InChIKey is BBXHZSIHTWAAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41N3O/c1-3-16-38(17-4-1)40-20-13-23-44(34-40)55-59-56(45-24-14-21-41(35-45)39-18-5-2-6-19-39)61-57(60-55)46-25-15-22-42(36-46)43-32-33-52-54(37-43)62-53-31-12-11-30-51(53)58(52)49-28-9-7-26-47(49)48-27-8-10-29-50(48)58/h1-19,22-37,40-41H,20-21H2.
What are the key properties of 2,4-bis(3-phenylcyclohexa-1,5-dien-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine?
2,4-bis(3-phenylcyclohexa-1,5-dien-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine has a molecular weight of 795.99 g/mol, XLogP of 13.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-phenylcyclohexa-1,5-dien-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 155442756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).