2-cyclohexa-2,4-dien-1-yl-4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine

C52H37N3O — CID 146388782

IUPAC2-cyclohexa-2,4-dien-1-yl-4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
SMILESC1=CCC(c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4C5(c4ccccc4)c4ccccc4)c3)n2)C=C1
InChIInChI=1S/C52H37N3O/c1-5-17-36(18-6-1)38-21-15-23-41(33-38)50-53-49(37-19-7-2-8-20-37)54-51(55-50)42-24-16-22-39(34-42)40-31-32-46-48(35-40)56-47-30-14-13-29-45(47)52(46,43-25-9-3-10-26-43)44-27-11-4-12-28-44/h1-19,21-35,37H,20H2
InChIKeyIHESYINPVNYWBD-UHFFFAOYSA-N
MW719.89 g/mol
LogP12.63
Rot. Bonds7

About 2-cyclohexa-2,4-dien-1-yl-4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine

2-cyclohexa-2,4-dien-1-yl-4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 146388782) has the molecular formula C52H37N3O and a molecular weight of 719.89 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
PubChem CID146388782
Molecular FormulaC52H37N3O
Molecular Weight719.89 g/mol
Exact Mass719.29
IUPAC Name2-cyclohexa-2,4-dien-1-yl-4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
SMILESC1=CCC(c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4C5(c4ccccc4)c4ccccc4)c3)n2)C=C1
InChIInChI=1S/C52H37N3O/c1-5-17-36(18-6-1)38-21-15-23-41(33-38)50-53-49(37-19-7-2-8-20-37)54-51(55-50)42-24-16-22-39(34-42)40-31-32-46-48(35-40)56-47-30-14-13-29-45(47)52(46,43-25-9-3-10-26-43)44-27-11-4-12-28-44/h1-19,21-35,37H,20H2
InChIKeyIHESYINPVNYWBD-UHFFFAOYSA-N
XLogP12.63
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.89
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9,9-diphenylxanthen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 146388734
2-cyclohexa-2,4-dien-1-yl-4-[4-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
CID 174255529
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 155443482
4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine
CID 146388549
2-cyclohexa-2,4-dien-1-yl-4-[(7E)-6-methylidene-3-phenylspiro[10,11-dihydro-9H-benzo[9]annulene-5,9'-xanthene]-8-yl]-6-phenyl-1,3,5-triazine
CID 154940284
2-[4-(9,9-diphenylxanthen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146388551
2-[3-[3-[9-[3-[3-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]xanthen-9-yl]phenyl]phenyl]-4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazine
CID 88886307
4-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163567648
5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-(3,5-diphenylphenyl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 123697495
10-[4-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethylacridine
CID 163739156
4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]benzonitrile
CID 166031504
2-[3-(9,9-diphenylxanthen-3-yl)phenyl]-4,6-diphenylpyridine
CID 146388732

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine (CID 146388782) is 2-cyclohexa-2,4-dien-1-yl-4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine is C1=CCC(c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4C5(c4ccccc4)c4ccccc4)c3)n2)C=C1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine?
The InChIKey is IHESYINPVNYWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N3O/c1-5-17-36(18-6-1)38-21-15-23-41(33-38)50-53-49(37-19-7-2-8-20-37)54-51(55-50)42-24-16-22-39(34-42)40-31-32-46-48(35-40)56-47-30-14-13-29-45(47)52(46,43-25-9-3-10-26-43)44-27-11-4-12-28-44/h1-19,21-35,37H,20H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine?
2-cyclohexa-2,4-dien-1-yl-4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 719.89 g/mol, XLogP of 12.63, 7 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-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 146388782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).