6-cyclohexa-2,4-dien-1-yl-2-(9-dibenzothiophen-4-ylnaphtho[1,2-b][1]benzofuran-4-yl)-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine

C49H35N3OS — CID 163688757

IUPAC6-cyclohexa-2,4-dien-1-yl-2-(9-dibenzothiophen-4-ylnaphtho[1,2-b][1]benzofuran-4-yl)-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC1=CCC(C2=NC(c3cccc(-c4ccccc4)c3)NC(c3cccc4c3ccc3c5ccc(-c6cccc7c6sc6ccccc67)cc5oc43)N2)C=C1
InChIInChI=1S/C49H35N3OS/c1-3-12-30(13-4-1)32-16-9-17-34(28-32)48-50-47(31-14-5-2-6-15-31)51-49(52-48)42-22-11-20-39-36(42)26-27-40-37-25-24-33(29-43(37)53-45(39)40)35-19-10-21-41-38-18-7-8-23-44(38)54-46(35)41/h1-14,16-29,31,48-49,52H,15H2,(H,50,51)
InChIKeyJRDWWFOJYPQYPV-UHFFFAOYSA-N
MW713.91 g/mol
LogP12.86
Rot. Bonds5

About 6-cyclohexa-2,4-dien-1-yl-2-(9-dibenzothiophen-4-ylnaphtho[1,2-b][1]benzofuran-4-yl)-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine

6-cyclohexa-2,4-dien-1-yl-2-(9-dibenzothiophen-4-ylnaphtho[1,2-b][1]benzofuran-4-yl)-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 163688757) has the molecular formula C49H35N3OS and a molecular weight of 713.91 g/mol. Its IUPAC name is 6-cyclohexa-2,4-dien-1-yl-2-(9-dibenzothiophen-4-ylnaphtho[1,2-b][1]benzofuran-4-yl)-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name6-cyclohexa-2,4-dien-1-yl-2-(9-dibenzothiophen-4-ylnaphtho[1,2-b][1]benzofuran-4-yl)-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID163688757
Molecular FormulaC49H35N3OS
Molecular Weight713.91 g/mol
Exact Mass713.25
IUPAC Name6-cyclohexa-2,4-dien-1-yl-2-(9-dibenzothiophen-4-ylnaphtho[1,2-b][1]benzofuran-4-yl)-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC1=CCC(C2=NC(c3cccc(-c4ccccc4)c3)NC(c3cccc4c3ccc3c5ccc(-c6cccc7c6sc6ccccc67)cc5oc43)N2)C=C1
InChIInChI=1S/C49H35N3OS/c1-3-12-30(13-4-1)32-16-9-17-34(28-32)48-50-47(31-14-5-2-6-15-31)51-49(52-48)42-22-11-20-39-36(42)26-27-40-37-25-24-33(29-43(37)53-45(39)40)35-19-10-21-41-38-18-7-8-23-44(38)54-46(35)41/h1-14,16-29,31,48-49,52H,15H2,(H,50,51)
InChIKeyJRDWWFOJYPQYPV-UHFFFAOYSA-N
XLogP12.86
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.91
LogP ≤ 512.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-cyclohexa-2,4-dien-1-yl-2-(9-dibenzothiophen-4-ylnaphtho[1,2-b][1]benzofuran-4-yl)-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine with MolForge

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Related Compounds

2-dibenzofuran-4-yl-6-(7-dibenzothiophen-4-yldibenzofuran-2-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146541771
9-[3-(6-cyclohexa-2,4-dien-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-3-dibenzofuran-4-yl-6-phenylcarbazole
CID 145067647
6-cyclohexa-2,4-dien-1-yl-3-phenyldibenzofuran
CID 175970496
2-dibenzofuran-1-yl-6-(7-dibenzothiophen-4-yl-3,4-dihydrodibenzothiophen-4-yl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146541870
4-dibenzofuran-3-yl-6-(8-dibenzothiophen-4-yldibenzofuran-2-yl)-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 163881109
6-[3-[6-(6-cyclohexa-2,4-dien-1-yldibenzothiophen-2-yl)dibenzofuran-1-yl]phenyl]-2,4-diphenyl-1,2-dihydro-1,3,5-triazine
CID 166744600
2-dibenzofuran-3-yl-4-(3-dibenzothiophen-4-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 139404336
2-dibenzofuran-1-yl-4-(6-dibenzofuran-4-yldibenzothiophen-3-yl)-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146544048
2-(8-dibenzofuran-3-yldibenzofuran-4-yl)-6-dibenzothiophen-3-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167044791
5-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-2,3-dihydro-1H-1,2,4-triazole
CID 163610025
6-(8-dibenzofuran-3-yldibenzofuran-4-yl)-2-dibenzothiophen-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146541783
4-cyclohexa-2,4-dien-1-yl-6-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 137465892

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexa-2,4-dien-1-yl-2-(9-dibenzothiophen-4-ylnaphtho[1,2-b][1]benzofuran-4-yl)-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 6-cyclohexa-2,4-dien-1-yl-2-(9-dibenzothiophen-4-ylnaphtho[1,2-b][1]benzofuran-4-yl)-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine (CID 163688757) is 6-cyclohexa-2,4-dien-1-yl-2-(9-dibenzothiophen-4-ylnaphtho[1,2-b][1]benzofuran-4-yl)-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 6-cyclohexa-2,4-dien-1-yl-2-(9-dibenzothiophen-4-ylnaphtho[1,2-b][1]benzofuran-4-yl)-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 6-cyclohexa-2,4-dien-1-yl-2-(9-dibenzothiophen-4-ylnaphtho[1,2-b][1]benzofuran-4-yl)-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine is C1=CCC(C2=NC(c3cccc(-c4ccccc4)c3)NC(c3cccc4c3ccc3c5ccc(-c6cccc7c6sc6ccccc67)cc5oc43)N2)C=C1.
What is the InChIKey of 6-cyclohexa-2,4-dien-1-yl-2-(9-dibenzothiophen-4-ylnaphtho[1,2-b][1]benzofuran-4-yl)-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is JRDWWFOJYPQYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3OS/c1-3-12-30(13-4-1)32-16-9-17-34(28-32)48-50-47(31-14-5-2-6-15-31)51-49(52-48)42-22-11-20-39-36(42)26-27-40-37-25-24-33(29-43(37)53-45(39)40)35-19-10-21-41-38-18-7-8-23-44(38)54-46(35)41/h1-14,16-29,31,48-49,52H,15H2,(H,50,51).
What are the key properties of 6-cyclohexa-2,4-dien-1-yl-2-(9-dibenzothiophen-4-ylnaphtho[1,2-b][1]benzofuran-4-yl)-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine?
6-cyclohexa-2,4-dien-1-yl-2-(9-dibenzothiophen-4-ylnaphtho[1,2-b][1]benzofuran-4-yl)-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 713.91 g/mol, XLogP of 12.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexa-2,4-dien-1-yl-2-(9-dibenzothiophen-4-ylnaphtho[1,2-b][1]benzofuran-4-yl)-4-(3-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 163688757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).