2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine

C45H29N3S3 — CID 167044861

IUPAC2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine
SMILESC1=CC(C2=NC(c3ccc4c(c3)sc3cc(-c5cccc6c5sc5ccccc56)ccc34)N=C(c3cccc4sc5ccccc5c34)N2)=CCC1
InChIInChI=1S/C45H29N3S3/c1-2-10-26(11-3-1)43-46-44(48-45(47-43)35-16-9-19-38-41(35)34-13-5-7-18-37(34)49-38)28-21-23-32-31-22-20-27(24-39(31)50-40(32)25-28)29-14-8-15-33-30-12-4-6-17-36(30)51-42(29)33/h2,4-25,44H,1,3H2,(H,46,47,48)
InChIKeyMAPUBRTZKXMWGL-UHFFFAOYSA-N
MW707.95 g/mol
LogP13.18
Rot. Bonds4

About 2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine

2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine (PubChem CID 167044861) has the molecular formula C45H29N3S3 and a molecular weight of 707.95 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine
PubChem CID167044861
Molecular FormulaC45H29N3S3
Molecular Weight707.95 g/mol
Exact Mass707.15
IUPAC Name2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine
SMILESC1=CC(C2=NC(c3ccc4c(c3)sc3cc(-c5cccc6c5sc5ccccc56)ccc34)N=C(c3cccc4sc5ccccc5c34)N2)=CCC1
InChIInChI=1S/C45H29N3S3/c1-2-10-26(11-3-1)43-46-44(48-45(47-43)35-16-9-19-38-41(35)34-13-5-7-18-37(34)49-38)28-21-23-32-31-22-20-27(24-39(31)50-40(32)25-28)29-14-8-15-33-30-12-4-6-17-36(30)51-42(29)33/h2,4-25,44H,1,3H2,(H,46,47,48)
InChIKeyMAPUBRTZKXMWGL-UHFFFAOYSA-N
XLogP13.18
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.95
LogP ≤ 513.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[2-cyclohexa-1,5-dien-1-yl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-dibenzothiophen-2-ylcarbazole
CID 139556427
5-[4-[2,6-bis(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-2-dibenzothiophen-4-ylphenyl]benzo[b]carbazole
CID 155475191
2-cyclohexa-1,5-dien-1-yl-4-[3-(3-naphtho[1,2-b][1]benzothiol-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 167032919
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146544028
2,4-diphenyl-6-[6-(3-phenylphenyl)dibenzothiophen-2-yl]-1,4-dihydro-1,3,5-triazine
CID 166961343
16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 145347742
2-dibenzothiophen-3-yl-6-phenyl-4-(6-triphenylen-2-yldibenzofuran-3-yl)-1,4-dihydro-1,3,5-triazine
CID 146407770
4-[8-(2-dibenzothiophen-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzothiophen-2-yl]-9-phenylcarbazole
CID 163594351
7-dibenzothiophen-4-yl-9-(4-naphthalen-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)-1,2-dihydro-[1]benzofuro[3,2-b]pyridine
CID 166801882
9-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,6-dihydropyrimidin-2-yl)-3-dibenzothiophen-4-ylcarbazole
CID 137245380
2-cyclohexa-1,5-dien-1-yl-4-[3-fluoranthen-3-yl-5-(4-pyridin-2-ylphenyl)phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 144775582
6-cyclohexa-1,5-dien-1-yl-2-dibenzothiophen-3-yl-1-methyl-4-(4-spiro[9H-anthracene-10,9'-fluorene]-2-ylphenyl)-2H-1,3,5-triazine
CID 174344480

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine (CID 167044861) is 2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine is C1=CC(C2=NC(c3ccc4c(c3)sc3cc(-c5cccc6c5sc5ccccc56)ccc34)N=C(c3cccc4sc5ccccc5c34)N2)=CCC1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine?
The InChIKey is MAPUBRTZKXMWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3S3/c1-2-10-26(11-3-1)43-46-44(48-45(47-43)35-16-9-19-38-41(35)34-13-5-7-18-37(34)49-38)28-21-23-32-31-22-20-27(24-39(31)50-40(32)25-28)29-14-8-15-33-30-12-4-6-17-36(30)51-42(29)33/h2,4-25,44H,1,3H2,(H,46,47,48).
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine?
2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine has a molecular weight of 707.95 g/mol, XLogP of 13.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-6-dibenzothiophen-1-yl-4-(7-dibenzothiophen-4-yldibenzothiophen-3-yl)-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 167044861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).