2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-2-ylphenyl)-6-(6,8-diphenyl-1,9b-dihydrodibenzothiophen-1-yl)-1,3,5-triazine

C51H35N3OS — CID 170189203

IUPAC2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-2-ylphenyl)-6-(6,8-diphenyl-1,9b-dihydrodibenzothiophen-1-yl)-1,3,5-triazine
SMILESC1=CCCC(c2nc(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)nc(C3C=CC=C4Sc5c(-c6ccccc6)cc(-c6ccccc6)cc5C43)n2)=C1
InChIInChI=1S/C51H35N3OS/c1-4-13-32(14-5-1)38-30-41(34-15-6-2-7-16-34)48-43(31-38)47-40(20-12-22-46(47)56-48)51-53-49(35-17-8-3-9-18-35)52-50(54-51)36-25-23-33(24-26-36)37-27-28-45-42(29-37)39-19-10-11-21-44(39)55-45/h1-8,10-17,19-31,40,47H,9,18H2
InChIKeyOFJKZGYOQNLFKT-UHFFFAOYSA-N
MW737.93 g/mol
LogP13.60
Rot. Bonds6

About 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-2-ylphenyl)-6-(6,8-diphenyl-1,9b-dihydrodibenzothiophen-1-yl)-1,3,5-triazine

2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-2-ylphenyl)-6-(6,8-diphenyl-1,9b-dihydrodibenzothiophen-1-yl)-1,3,5-triazine (PubChem CID 170189203) has the molecular formula C51H35N3OS and a molecular weight of 737.93 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-2-ylphenyl)-6-(6,8-diphenyl-1,9b-dihydrodibenzothiophen-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-2-ylphenyl)-6-(6,8-diphenyl-1,9b-dihydrodibenzothiophen-1-yl)-1,3,5-triazine
PubChem CID170189203
Molecular FormulaC51H35N3OS
Molecular Weight737.93 g/mol
Exact Mass737.25
IUPAC Name2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-2-ylphenyl)-6-(6,8-diphenyl-1,9b-dihydrodibenzothiophen-1-yl)-1,3,5-triazine
SMILESC1=CCCC(c2nc(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)nc(C3C=CC=C4Sc5c(-c6ccccc6)cc(-c6ccccc6)cc5C43)n2)=C1
InChIInChI=1S/C51H35N3OS/c1-4-13-32(14-5-1)38-30-41(34-15-6-2-7-16-34)48-43(31-38)47-40(20-12-22-46(47)56-48)51-53-49(35-17-8-3-9-18-35)52-50(54-51)36-25-23-33(24-26-36)37-27-28-45-42(29-37)39-19-10-11-21-44(39)55-45/h1-8,10-17,19-31,40,47H,9,18H2
InChIKeyOFJKZGYOQNLFKT-UHFFFAOYSA-N
XLogP13.60
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.93
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-2-ylphenyl)-6-(6,8-diphenyl-1,9b-dihydrodibenzothiophen-1-yl)-1,3,5-triazine with MolForge

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Related Compounds

2-chloro-4-cyclohexa-1,3-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazine
CID 155201224
2-cyclohexa-1,3-dien-1-yl-4-dibenzofuran-4-yl-6-(7,9-diphenyldibenzofuran-2-yl)-1,3,5-triazine
CID 171430910
2-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-4-(4-dibenzofuran-2-ylphenyl)-6-pyridin-2-yl-1,3,5-triazine
CID 155203983
2-[4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 164942624
4-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-2-(4-dibenzofuran-3-ylcyclohexa-1,3-dien-1-yl)-6-(3-phenylphenyl)pyrimidine
CID 175619689
2-cyclohexa-1,3-dien-1-yl-4-[3-[8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 130439927
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[8-(4-pyridin-2-ylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 142353221
2-[2-(4-cyclohexa-1,3-dien-1-ylnaphthalen-1-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 170126361
2-(3-dibenzofuran-2-ylphenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 176837493
2-(3-dibenzofuran-2-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138729915
2-cyclohexa-1,3-dien-1-yl-4-(2-dibenzofuran-3-yl-6-dibenzothiophen-1-ylphenyl)-6-phenyl-1,3,5-triazine
CID 170367958
2-[4-[8-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 170193050

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-2-ylphenyl)-6-(6,8-diphenyl-1,9b-dihydrodibenzothiophen-1-yl)-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-2-ylphenyl)-6-(6,8-diphenyl-1,9b-dihydrodibenzothiophen-1-yl)-1,3,5-triazine (CID 170189203) is 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-2-ylphenyl)-6-(6,8-diphenyl-1,9b-dihydrodibenzothiophen-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-2-ylphenyl)-6-(6,8-diphenyl-1,9b-dihydrodibenzothiophen-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-2-ylphenyl)-6-(6,8-diphenyl-1,9b-dihydrodibenzothiophen-1-yl)-1,3,5-triazine is C1=CCCC(c2nc(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)nc(C3C=CC=C4Sc5c(-c6ccccc6)cc(-c6ccccc6)cc5C43)n2)=C1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-2-ylphenyl)-6-(6,8-diphenyl-1,9b-dihydrodibenzothiophen-1-yl)-1,3,5-triazine?
The InChIKey is OFJKZGYOQNLFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N3OS/c1-4-13-32(14-5-1)38-30-41(34-15-6-2-7-16-34)48-43(31-38)47-40(20-12-22-46(47)56-48)51-53-49(35-17-8-3-9-18-35)52-50(54-51)36-25-23-33(24-26-36)37-27-28-45-42(29-37)39-19-10-11-21-44(39)55-45/h1-8,10-17,19-31,40,47H,9,18H2.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-2-ylphenyl)-6-(6,8-diphenyl-1,9b-dihydrodibenzothiophen-1-yl)-1,3,5-triazine?
2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-2-ylphenyl)-6-(6,8-diphenyl-1,9b-dihydrodibenzothiophen-1-yl)-1,3,5-triazine has a molecular weight of 737.93 g/mol, XLogP of 13.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-2-ylphenyl)-6-(6,8-diphenyl-1,9b-dihydrodibenzothiophen-1-yl)-1,3,5-triazine is sourced from PubChem (CID 170189203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).