cyclohexa-1,5-dien-1-yl-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]methanone

C47H31N3O — CID 123732928

IUPACcyclohexa-1,5-dien-1-yl-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]methanone
SMILESO=C(C1=CCCC=C1)c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C47H31N3O/c51-43(30-14-4-1-5-15-30)33-24-26-37-35-20-10-12-22-39(35)47(41(37)28-33)40-23-13-11-21-36(40)38-27-25-34(29-42(38)47)46-49-44(31-16-6-2-7-17-31)48-45(50-46)32-18-8-3-9-19-32/h2-4,6-29H,1,5H2
InChIKeyJVLACJLDCFGMNO-UHFFFAOYSA-N
MW653.79 g/mol
LogP10.68
Rot. Bonds5

About cyclohexa-1,5-dien-1-yl-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]methanone

cyclohexa-1,5-dien-1-yl-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]methanone (PubChem CID 123732928) has the molecular formula C47H31N3O and a molecular weight of 653.79 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]methanone.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]methanone
PubChem CID123732928
Molecular FormulaC47H31N3O
Molecular Weight653.79 g/mol
Exact Mass653.25
IUPAC Namecyclohexa-1,5-dien-1-yl-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]methanone
SMILESO=C(C1=CCCC=C1)c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C47H31N3O/c51-43(30-14-4-1-5-15-30)33-24-26-37-35-20-10-12-22-39(35)47(41(37)28-33)40-23-13-11-21-36(40)38-27-25-34(29-42(38)47)46-49-44(31-16-6-2-7-17-31)48-45(50-46)32-18-8-3-9-19-32/h2-4,6-29H,1,5H2
InChIKeyJVLACJLDCFGMNO-UHFFFAOYSA-N
XLogP10.68
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 71108881
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-yl-1,3,5-triazine
CID 146778446
2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 129150894
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 118426846
2,4-bis(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 161036393
2-[3-(3-phenylphenyl)phenyl]-4-[4-[3-(3-phenylphenyl)phenyl]phenyl]-6-[3-[3-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230309
2-[4-[3-(3-phenylphenyl)phenyl]phenyl]-4-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-6-[4-[3-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230238
2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-6-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230102
2-[4-(3-phenylphenyl)phenyl]-4-[3-[3-(3-phenylphenyl)phenyl]phenyl]-6-[4-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230136
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 139521321
2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 139376539
2,4-bis(3-phenylphenyl)-6-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 146648937

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]methanone?
The IUPAC name of cyclohexa-1,5-dien-1-yl-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]methanone (CID 123732928) is cyclohexa-1,5-dien-1-yl-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]methanone.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]methanone?
The canonical SMILES for cyclohexa-1,5-dien-1-yl-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]methanone is O=C(C1=CCCC=C1)c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc21.
What is the InChIKey of cyclohexa-1,5-dien-1-yl-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]methanone?
The InChIKey is JVLACJLDCFGMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O/c51-43(30-14-4-1-5-15-30)33-24-26-37-35-20-10-12-22-39(35)47(41(37)28-33)40-23-13-11-21-36(40)38-27-25-34(29-42(38)47)46-49-44(31-16-6-2-7-17-31)48-45(50-46)32-18-8-3-9-19-32/h2-4,6-29H,1,5H2.
What are the key properties of cyclohexa-1,5-dien-1-yl-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]methanone?
cyclohexa-1,5-dien-1-yl-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]methanone has a molecular weight of 653.79 g/mol, XLogP of 10.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]methanone is sourced from PubChem (CID 123732928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).