2-[3-(7,7-dimethyl-4a,13a-dihydroxantheno[5,6-b][1]benzofuran-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C42H31N3O2 — CID 138509772

IUPAC2-[3-(7,7-dimethyl-4a,13a-dihydroxantheno[5,6-b][1]benzofuran-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2Oc2c1ccc1c2OC2C=CC=CC12
InChIInChI=1S/C42H31N3O2/c1-42(2)33-22-21-32-31-18-9-10-19-35(31)46-37(32)38(33)47-36-23-20-29(25-34(36)42)28-16-11-17-30(24-28)41-44-39(26-12-5-3-6-13-26)43-40(45-41)27-14-7-4-8-15-27/h3-25,31,35H,1-2H3
InChIKeyFIKBSBXBJBMGCL-UHFFFAOYSA-N
MW609.73 g/mol
LogP9.94
Rot. Bonds4

About 2-[3-(7,7-dimethyl-4a,13a-dihydroxantheno[5,6-b][1]benzofuran-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(7,7-dimethyl-4a,13a-dihydroxantheno[5,6-b][1]benzofuran-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 138509772) has the molecular formula C42H31N3O2 and a molecular weight of 609.73 g/mol. Its IUPAC name is 2-[3-(7,7-dimethyl-4a,13a-dihydroxantheno[5,6-b][1]benzofuran-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(7,7-dimethyl-4a,13a-dihydroxantheno[5,6-b][1]benzofuran-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID138509772
Molecular FormulaC42H31N3O2
Molecular Weight609.73 g/mol
Exact Mass609.24
IUPAC Name2-[3-(7,7-dimethyl-4a,13a-dihydroxantheno[5,6-b][1]benzofuran-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2Oc2c1ccc1c2OC2C=CC=CC12
InChIInChI=1S/C42H31N3O2/c1-42(2)33-22-21-32-31-18-9-10-19-35(31)46-37(32)38(33)47-36-23-20-29(25-34(36)42)28-16-11-17-30(24-28)41-44-39(26-12-5-3-6-13-26)43-40(45-41)27-14-7-4-8-15-27/h3-25,31,35H,1-2H3
InChIKeyFIKBSBXBJBMGCL-UHFFFAOYSA-N
XLogP9.94
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-diphenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 155442764
2-(5a,9a-dihydrodibenzofuran-4-yl)-4-(9,9-dimethylfluoren-1-yl)-6-(2,4-diphenylphenyl)-1,3,5-triazine
CID 167349804
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-2-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 138575887
2-[4-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 138575760
2-(9,9-dimethylfluoren-2-yl)-4-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 138575751
2-(9,9-dimethylxanthen-2-yl)-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 163787598
2-phenanthren-2-yl-4-phenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine
CID 155442762
2-(9,9-dimethylfluoren-2-yl)-4-(8,8-dimethylxantheno[6,5-b][1]benzothiol-10-yl)-6-phenyl-1,3,5-triazine
CID 147294329
2-(9,9-dimethyl-7-phenylxanthen-2-yl)-9,9-dimethyl-7-phenylxanthene
CID 70935966
2-(5a,9a-dihydrodibenzofuran-4-yl)-4-(8-chlorodibenzofuran-3-yl)-6-phenyl-1,3,5-triazine
CID 146541885
4-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine
CID 126729058
9,9-dimethyl-6-[6-(10-phenyl-2,3-dihydroanthracen-9-yl)naphthalen-2-yl]-23-oxahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20-decaene
CID 163484996

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7,7-dimethyl-4a,13a-dihydroxantheno[5,6-b][1]benzofuran-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(7,7-dimethyl-4a,13a-dihydroxantheno[5,6-b][1]benzofuran-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 138509772) is 2-[3-(7,7-dimethyl-4a,13a-dihydroxantheno[5,6-b][1]benzofuran-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(7,7-dimethyl-4a,13a-dihydroxantheno[5,6-b][1]benzofuran-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(7,7-dimethyl-4a,13a-dihydroxantheno[5,6-b][1]benzofuran-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2Oc2c1ccc1c2OC2C=CC=CC12.
What is the InChIKey of 2-[3-(7,7-dimethyl-4a,13a-dihydroxantheno[5,6-b][1]benzofuran-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is FIKBSBXBJBMGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N3O2/c1-42(2)33-22-21-32-31-18-9-10-19-35(31)46-37(32)38(33)47-36-23-20-29(25-34(36)42)28-16-11-17-30(24-28)41-44-39(26-12-5-3-6-13-26)43-40(45-41)27-14-7-4-8-15-27/h3-25,31,35H,1-2H3.
What are the key properties of 2-[3-(7,7-dimethyl-4a,13a-dihydroxantheno[5,6-b][1]benzofuran-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-(7,7-dimethyl-4a,13a-dihydroxantheno[5,6-b][1]benzofuran-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 609.73 g/mol, XLogP of 9.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7,7-dimethyl-4a,13a-dihydroxantheno[5,6-b][1]benzofuran-9-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 138509772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).