2-dibenzothiophen-2-yl-4-[4-[8-(3-methylphenyl)dibenzothiophen-1-yl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine

C46H31N3S2 — CID 134198604

IUPAC2-dibenzothiophen-2-yl-4-[4-[8-(3-methylphenyl)dibenzothiophen-1-yl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine
SMILESCc1cccc(-c2ccc3sc4cccc(-c5ccc(C6N=C(c7ccccc7)NC(c7ccc8sc9ccccc9c8c7)=N6)cc5)c4c3c2)c1
InChIInChI=1S/C46H31N3S2/c1-28-9-7-12-32(25-28)33-21-23-41-38(26-33)43-35(14-8-16-42(43)51-41)29-17-19-31(20-18-29)45-47-44(30-10-3-2-4-11-30)48-46(49-45)34-22-24-40-37(27-34)36-13-5-6-15-39(36)50-40/h2-27,45H,1H3,(H,47,48,49)
InChIKeyWJVGJHUURHVQNM-UHFFFAOYSA-N
MW689.91 g/mol
LogP12.56
Rot. Bonds5

About 2-dibenzothiophen-2-yl-4-[4-[8-(3-methylphenyl)dibenzothiophen-1-yl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine

2-dibenzothiophen-2-yl-4-[4-[8-(3-methylphenyl)dibenzothiophen-1-yl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 134198604) has the molecular formula C46H31N3S2 and a molecular weight of 689.91 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-4-[4-[8-(3-methylphenyl)dibenzothiophen-1-yl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-2-yl-4-[4-[8-(3-methylphenyl)dibenzothiophen-1-yl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine
PubChem CID134198604
Molecular FormulaC46H31N3S2
Molecular Weight689.91 g/mol
Exact Mass689.20
IUPAC Name2-dibenzothiophen-2-yl-4-[4-[8-(3-methylphenyl)dibenzothiophen-1-yl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine
SMILESCc1cccc(-c2ccc3sc4cccc(-c5ccc(C6N=C(c7ccccc7)NC(c7ccc8sc9ccccc9c8c7)=N6)cc5)c4c3c2)c1
InChIInChI=1S/C46H31N3S2/c1-28-9-7-12-32(25-28)33-21-23-41-38(26-33)43-35(14-8-16-42(43)51-41)29-17-19-31(20-18-29)45-47-44(30-10-3-2-4-11-30)48-46(49-45)34-22-24-40-37(27-34)36-13-5-6-15-39(36)50-40/h2-27,45H,1H3,(H,47,48,49)
InChIKeyWJVGJHUURHVQNM-UHFFFAOYSA-N
XLogP12.56
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.91
LogP ≤ 512.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-2-yl-4-[4-[8-(3-methylphenyl)dibenzothiophen-1-yl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-2-yl-4-[4-[8-(3-methylphenyl)dibenzothiophen-1-yl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine (CID 134198604) is 2-dibenzothiophen-2-yl-4-[4-[8-(3-methylphenyl)dibenzothiophen-1-yl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-2-yl-4-[4-[8-(3-methylphenyl)dibenzothiophen-1-yl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-2-yl-4-[4-[8-(3-methylphenyl)dibenzothiophen-1-yl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine is Cc1cccc(-c2ccc3sc4cccc(-c5ccc(C6N=C(c7ccccc7)NC(c7ccc8sc9ccccc9c8c7)=N6)cc5)c4c3c2)c1.
What is the InChIKey of 2-dibenzothiophen-2-yl-4-[4-[8-(3-methylphenyl)dibenzothiophen-1-yl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine?
The InChIKey is WJVGJHUURHVQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3S2/c1-28-9-7-12-32(25-28)33-21-23-41-38(26-33)43-35(14-8-16-42(43)51-41)29-17-19-31(20-18-29)45-47-44(30-10-3-2-4-11-30)48-46(49-45)34-22-24-40-37(27-34)36-13-5-6-15-39(36)50-40/h2-27,45H,1H3,(H,47,48,49).
What are the key properties of 2-dibenzothiophen-2-yl-4-[4-[8-(3-methylphenyl)dibenzothiophen-1-yl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine?
2-dibenzothiophen-2-yl-4-[4-[8-(3-methylphenyl)dibenzothiophen-1-yl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 689.91 g/mol, XLogP of 12.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-2-yl-4-[4-[8-(3-methylphenyl)dibenzothiophen-1-yl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 134198604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).