2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine

C45H31N3S — CID 145430340

IUPAC2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESC1=CCC(c2cccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc6c(c5)sc5ccccc56)n4)cc3)c2)C=C1
InChIInChI=1S/C45H31N3S/c1-3-10-30(11-4-1)32-18-22-34(23-19-32)43-46-44(48-45(47-43)38-26-27-40-39-16-7-8-17-41(39)49-42(40)29-38)35-24-20-33(21-25-35)37-15-9-14-36(28-37)31-12-5-2-6-13-31/h1-12,14-29,31H,13H2
InChIKeyMPAQOQNERVCMHE-UHFFFAOYSA-N
MW645.83 g/mol
LogP12.17
Rot. Bonds6

About 2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine

2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 145430340) has the molecular formula C45H31N3S and a molecular weight of 645.83 g/mol. Its IUPAC name is 2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID145430340
Molecular FormulaC45H31N3S
Molecular Weight645.83 g/mol
Exact Mass645.22
IUPAC Name2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESC1=CCC(c2cccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc6c(c5)sc5ccccc56)n4)cc3)c2)C=C1
InChIInChI=1S/C45H31N3S/c1-3-10-30(11-4-1)32-18-22-34(23-19-32)43-46-44(48-45(47-43)38-26-27-40-39-16-7-8-17-41(39)49-42(40)29-38)35-24-20-33(21-25-35)37-15-9-14-36(28-37)31-12-5-2-6-13-31/h1-12,14-29,31H,13H2
InChIKeyMPAQOQNERVCMHE-UHFFFAOYSA-N
XLogP12.17
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.83
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210
2-dibenzothiophen-3-yl-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 138654698
2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 138613779
2-(8-cyclohexa-2,4-dien-1-yldibenzofuran-3-yl)-4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-dibenzothiophen-3-yl-1,3,5-triazine
CID 142615272
2-dibenzothiophen-2-yl-4-phenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 171597129
2-dibenzothiophen-3-yl-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 156673310
2-(7-dibenzothiophen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155377206
2,4-diphenyl-6-[7-[3-(3-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 154624639
2,4-diphenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 154624619
2,4-diphenyl-6-[7-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 169059274
2-dibenzothiophen-3-yl-4-(3-naphthalen-2-ylphenyl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 168845041
2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 138659637

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine (CID 145430340) is 2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine is C1=CCC(c2cccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc6c(c5)sc5ccccc56)n4)cc3)c2)C=C1.
What is the InChIKey of 2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is MPAQOQNERVCMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3S/c1-3-10-30(11-4-1)32-18-22-34(23-19-32)43-46-44(48-45(47-43)38-26-27-40-39-16-7-8-17-41(39)49-42(40)29-38)35-24-20-33(21-25-35)37-15-9-14-36(28-37)31-12-5-2-6-13-31/h1-12,14-29,31H,13H2.
What are the key properties of 2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine?
2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 645.83 g/mol, XLogP of 12.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 145430340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).