2-(1-dibenzothiophen-3-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine

C45H29N3S2 — CID 142615052

IUPAC2-(1-dibenzothiophen-3-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine
SMILESC1=CC(c2ccccc2)=CC(c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c(c4)sc4ccccc45)c4c(c3)sc3ccccc34)n2)C1
InChIInChI=1S/C45H29N3S2/c1-3-12-28(13-4-1)30-16-11-17-32(24-30)44-46-43(29-14-5-2-6-15-29)47-45(48-44)33-25-37(42-36-19-8-10-21-39(36)50-41(42)27-33)31-22-23-35-34-18-7-9-20-38(34)49-40(35)26-31/h1-16,18-27,32H,17H2
InChIKeyKQKLVQWRZHQOPW-UHFFFAOYSA-N
MW675.88 g/mol
LogP12.74
Rot. Bonds5

About 2-(1-dibenzothiophen-3-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine

2-(1-dibenzothiophen-3-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine (PubChem CID 142615052) has the molecular formula C45H29N3S2 and a molecular weight of 675.88 g/mol. Its IUPAC name is 2-(1-dibenzothiophen-3-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(1-dibenzothiophen-3-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine
PubChem CID142615052
Molecular FormulaC45H29N3S2
Molecular Weight675.88 g/mol
Exact Mass675.18
IUPAC Name2-(1-dibenzothiophen-3-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine
SMILESC1=CC(c2ccccc2)=CC(c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c(c4)sc4ccccc45)c4c(c3)sc3ccccc34)n2)C1
InChIInChI=1S/C45H29N3S2/c1-3-12-28(13-4-1)30-16-11-17-32(24-30)44-46-43(29-14-5-2-6-15-29)47-45(48-44)33-25-37(42-36-19-8-10-21-39(36)50-41(42)27-33)31-22-23-35-34-18-7-9-20-38(34)49-40(35)26-31/h1-16,18-27,32H,17H2
InChIKeyKQKLVQWRZHQOPW-UHFFFAOYSA-N
XLogP12.74
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.88
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-4-[7-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170378557
2-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 174328600
2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850299
2-[7-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170192093
2,4-diphenyl-6-[9-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 170199264
2,4-diphenyl-6-[9-[1-(4-phenylphenyl)dibenzothiophen-3-yl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 170210147
2-(2-dibenzothiophen-3-ylphenyl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146251324
2,4-diphenyl-6-[7-(3-phenyldibenzothiophen-1-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 170198656
2,4-diphenyl-6-[7-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-4-yl]-1,3,5-triazine
CID 170378405
2-dibenzothiophen-3-yl-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 138659637
2-(5-dibenzothiophen-2-yl-2-dibenzothiophen-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402474
2-dibenzothiophen-3-yl-4-[4-dibenzothiophen-2-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146648181

Frequently Asked Questions

What is the IUPAC name of 2-(1-dibenzothiophen-3-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine?
The IUPAC name of 2-(1-dibenzothiophen-3-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine (CID 142615052) is 2-(1-dibenzothiophen-3-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(1-dibenzothiophen-3-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-(1-dibenzothiophen-3-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine is C1=CC(c2ccccc2)=CC(c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c(c4)sc4ccccc45)c4c(c3)sc3ccccc34)n2)C1.
What is the InChIKey of 2-(1-dibenzothiophen-3-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine?
The InChIKey is KQKLVQWRZHQOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3S2/c1-3-12-28(13-4-1)30-16-11-17-32(24-30)44-46-43(29-14-5-2-6-15-29)47-45(48-44)33-25-37(42-36-19-8-10-21-39(36)50-41(42)27-33)31-22-23-35-34-18-7-9-20-38(34)49-40(35)26-31/h1-16,18-27,32H,17H2.
What are the key properties of 2-(1-dibenzothiophen-3-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine?
2-(1-dibenzothiophen-3-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine has a molecular weight of 675.88 g/mol, XLogP of 12.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-dibenzothiophen-3-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylcyclohexa-2,4-dien-1-yl)-1,3,5-triazine is sourced from PubChem (CID 142615052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).