2-[4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4,6-diphenyl-1,3,5-triazine

C48H35N3O — CID 163902617

IUPAC2-[4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccc(-c3cccc(C4C=CC(c5nc(-c6ccccc6)nc(-c6ccccc6)n5)=CC4)c3)cc2-c2cc3oc4ccccc4c3cc21
InChIInChI=1S/C48H35N3O/c1-48(2)41-25-24-36(27-38(41)39-29-44-40(28-42(39)48)37-18-9-10-19-43(37)52-44)35-17-11-16-34(26-35)30-20-22-33(23-21-30)47-50-45(31-12-5-3-6-13-31)49-46(51-47)32-14-7-4-8-15-32/h3-20,22-30H,21H2,1-2H3
InChIKeyQLEBUZSLMRNSNB-UHFFFAOYSA-N
MW669.83 g/mol
LogP12.21
Rot. Bonds5

About 2-[4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4,6-diphenyl-1,3,5-triazine

2-[4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 163902617) has the molecular formula C48H35N3O and a molecular weight of 669.83 g/mol. Its IUPAC name is 2-[4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4,6-diphenyl-1,3,5-triazine
PubChem CID163902617
Molecular FormulaC48H35N3O
Molecular Weight669.83 g/mol
Exact Mass669.28
IUPAC Name2-[4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)c2ccc(-c3cccc(C4C=CC(c5nc(-c6ccccc6)nc(-c6ccccc6)n5)=CC4)c3)cc2-c2cc3oc4ccccc4c3cc21
InChIInChI=1S/C48H35N3O/c1-48(2)41-25-24-36(27-38(41)39-29-44-40(28-42(39)48)37-18-9-10-19-43(37)52-44)35-17-11-16-34(26-35)30-20-22-33(23-21-30)47-50-45(31-12-5-3-6-13-31)49-46(51-47)32-14-7-4-8-15-32/h3-20,22-30H,21H2,1-2H3
InChIKeyQLEBUZSLMRNSNB-UHFFFAOYSA-N
XLogP12.21
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.83
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-10-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 154602605
2-(4-dibenzofuran-1-ylphenyl)-4-phenyl-6-(4-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazine
CID 167008238
2-dibenzofuran-4-yl-4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 154602477
2-[3-[4-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 154602744
2-dibenzofuran-2-yl-4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-9-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 154602383
4-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-10-yl)phenyl]-2,6-diphenylpyrimidine
CID 154602384
2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-9-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 134218012
2-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 130233115
2-dibenzofuran-1-yl-4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-3-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134218099
14-phenyl-2-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 163999619
2-[4-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]-4,6-diphenylpyridine
CID 154602507
2-(9,9-dimethylfluoren-3-yl)-4-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-yl)-6-phenyl-1,3,5-triazine
CID 167689727

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 163902617) is 2-[4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4,6-diphenyl-1,3,5-triazine is CC1(C)c2ccc(-c3cccc(C4C=CC(c5nc(-c6ccccc6)nc(-c6ccccc6)n5)=CC4)c3)cc2-c2cc3oc4ccccc4c3cc21.
What is the InChIKey of 2-[4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is QLEBUZSLMRNSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N3O/c1-48(2)41-25-24-36(27-38(41)39-29-44-40(28-42(39)48)37-18-9-10-19-43(37)52-44)35-17-11-16-34(26-35)30-20-22-33(23-21-30)47-50-45(31-12-5-3-6-13-31)49-46(51-47)32-14-7-4-8-15-32/h3-20,22-30H,21H2,1-2H3.
What are the key properties of 2-[4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4,6-diphenyl-1,3,5-triazine?
2-[4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 669.83 g/mol, XLogP of 12.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(11,11-dimethylfluoreno[3,2-b][1]benzofuran-8-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 163902617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).