2-[4-[6-[4-(4-cyclohexa-1,5-dien-1-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole

C52H32N4O2S — CID 155356877

IUPAC2-[4-[6-[4-(4-cyclohexa-1,5-dien-1-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
SMILESC1=CC(c2nc(-c3ccc(-c4cccc5c4sc4ccc(-c6ccc(-c7nc8ccccc8o7)cc6)cc45)cc3)nc(-c3cccc4oc5ccccc5c34)n2)=CCC1
InChIInChI=1S/C52H32N4O2S/c1-2-10-33(11-3-1)49-54-50(56-51(55-49)40-15-9-19-45-47(40)39-12-4-6-17-43(39)57-45)34-24-22-32(23-25-34)37-13-8-14-38-41-30-36(28-29-46(41)59-48(37)38)31-20-26-35(27-21-31)52-53-42-16-5-7-18-44(42)58-52/h2,4-30H,1,3H2
InChIKeySXTNSRLRORZSTI-UHFFFAOYSA-N
MW776.92 g/mol
LogP14.35
Rot. Bonds6

About 2-[4-[6-[4-(4-cyclohexa-1,5-dien-1-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole

2-[4-[6-[4-(4-cyclohexa-1,5-dien-1-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 155356877) has the molecular formula C52H32N4O2S and a molecular weight of 776.92 g/mol. Its IUPAC name is 2-[4-[6-[4-(4-cyclohexa-1,5-dien-1-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[6-[4-(4-cyclohexa-1,5-dien-1-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
PubChem CID155356877
Molecular FormulaC52H32N4O2S
Molecular Weight776.92 g/mol
Exact Mass776.22
IUPAC Name2-[4-[6-[4-(4-cyclohexa-1,5-dien-1-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
SMILESC1=CC(c2nc(-c3ccc(-c4cccc5c4sc4ccc(-c6ccc(-c7nc8ccccc8o7)cc6)cc45)cc3)nc(-c3cccc4oc5ccccc5c34)n2)=CCC1
InChIInChI=1S/C52H32N4O2S/c1-2-10-33(11-3-1)49-54-50(56-51(55-49)40-15-9-19-45-47(40)39-12-4-6-17-43(39)57-45)34-24-22-32(23-25-34)37-13-8-14-38-41-30-36(28-29-46(41)59-48(37)38)31-20-26-35(27-21-31)52-53-42-16-5-7-18-44(42)58-52/h2,4-30H,1,3H2
InChIKeySXTNSRLRORZSTI-UHFFFAOYSA-N
XLogP14.35
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.92
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[6-[4-(4-cyclohexa-1,5-dien-1-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[4-[6-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155356881
2-dibenzofuran-1-yl-4-[4-[3-[6-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]phenyl]-6-[4-(8-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 155329850
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole
CID 147713539
2-[3-[6-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155357093
2-[4-[4-[4-dibenzofuran-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3-benzoxazole
CID 170681623
2-cyclohexa-1,5-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-dibenzothiophen-4-yl-1,3,5-triazine
CID 167182673
2-[3-[6-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 155357091
2-cyclohexa-1,5-dien-1-yl-4-phenyl-6-[8-[3-phenyl-5-(3-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 134199069
2-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 118507834
2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 148923539
9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411327
2-cyclohexa-1,5-dien-1-yl-4-dibenzofuran-4-yl-6-[4-[8-(4-phenylphenyl)dibenzofuran-1-yl]phenyl]-1,3,5-triazine
CID 145448035

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-(4-cyclohexa-1,5-dien-1-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[6-[4-(4-cyclohexa-1,5-dien-1-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole (CID 155356877) is 2-[4-[6-[4-(4-cyclohexa-1,5-dien-1-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[6-[4-(4-cyclohexa-1,5-dien-1-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[6-[4-(4-cyclohexa-1,5-dien-1-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole is C1=CC(c2nc(-c3ccc(-c4cccc5c4sc4ccc(-c6ccc(-c7nc8ccccc8o7)cc6)cc45)cc3)nc(-c3cccc4oc5ccccc5c34)n2)=CCC1.
What is the InChIKey of 2-[4-[6-[4-(4-cyclohexa-1,5-dien-1-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is SXTNSRLRORZSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4O2S/c1-2-10-33(11-3-1)49-54-50(56-51(55-49)40-15-9-19-45-47(40)39-12-4-6-17-43(39)57-45)34-24-22-32(23-25-34)37-13-8-14-38-41-30-36(28-29-46(41)59-48(37)38)31-20-26-35(27-21-31)52-53-42-16-5-7-18-44(42)58-52/h2,4-30H,1,3H2.
What are the key properties of 2-[4-[6-[4-(4-cyclohexa-1,5-dien-1-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[6-[4-(4-cyclohexa-1,5-dien-1-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 776.92 g/mol, XLogP of 14.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[4-(4-cyclohexa-1,5-dien-1-yl-6-dibenzofuran-1-yl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 155356877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).