2-dibenzothiophen-4-yl-4-[2-(3-methylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine

C48H33N3S — CID 139441939

IUPAC2-dibenzothiophen-4-yl-4-[2-(3-methylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
SMILESCC1C=C(c2ccc3ccccc3c2-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)nc(-c3cccc4c3sc3ccccc34)n2)C=CC1
InChIInChI=1S/C48H33N3S/c1-30-11-8-15-35(29-30)39-28-27-32-13-3-5-17-38(32)44(39)48-50-46(34-25-23-33(24-26-34)37-19-9-14-31-12-2-4-16-36(31)37)49-47(51-48)42-21-10-20-41-40-18-6-7-22-43(40)52-45(41)42/h2-10,12-30H,11H2,1H3
InChIKeyBLHNQRIXLJMSQC-UHFFFAOYSA-N
MW683.88 g/mol
LogP13.19
Rot. Bonds5

About 2-dibenzothiophen-4-yl-4-[2-(3-methylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine

2-dibenzothiophen-4-yl-4-[2-(3-methylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine (PubChem CID 139441939) has the molecular formula C48H33N3S and a molecular weight of 683.88 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-[2-(3-methylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-4-[2-(3-methylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
PubChem CID139441939
Molecular FormulaC48H33N3S
Molecular Weight683.88 g/mol
Exact Mass683.24
IUPAC Name2-dibenzothiophen-4-yl-4-[2-(3-methylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
SMILESCC1C=C(c2ccc3ccccc3c2-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)nc(-c3cccc4c3sc3ccccc34)n2)C=CC1
InChIInChI=1S/C48H33N3S/c1-30-11-8-15-35(29-30)39-28-27-32-13-3-5-17-38(32)44(39)48-50-46(34-25-23-33(24-26-34)37-19-9-14-31-12-2-4-16-36(31)37)49-47(51-48)42-21-10-20-41-40-18-6-7-22-43(40)52-45(41)42/h2-10,12-30H,11H2,1H3
InChIKeyBLHNQRIXLJMSQC-UHFFFAOYSA-N
XLogP13.19
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.88
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 139441932
2-[4-(1-benzofuran-2-yl)phenyl]-4-dibenzothiophen-4-yl-6-(3-methylcyclohexa-1,5-dien-1-yl)-1,3,5-triazine
CID 146183045
2-dibenzothiophen-4-yl-4-phenyl-6-[2-[2-(4-phenylnaphthalen-1-yl)naphthalen-1-yl]naphthalen-1-yl]-1,3,5-triazine
CID 139442223
2-dibenzothiophen-4-yl-4,6-bis(2-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 155480714
2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-(4-naphthalen-2-ylnaphthalen-1-yl)-1,3,5-triazine
CID 155481014
2-dibenzothiophen-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-(2-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 155481410
2-dibenzothiophen-4-yl-4-phenyl-6-[4-[4-(2-phenylnaphthalen-1-yl)phenyl]phenyl]-1,3,5-triazine
CID 139442114
2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 155480695
2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(4-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine
CID 139442322
2-dibenzothiophen-4-yl-4-(2-phenylnaphthalen-1-yl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 139442293
2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 139441673
2-dibenzothiophen-4-yl-4-(2-phenylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]-1,3,5-triazine
CID 139441789

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-[2-(3-methylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-dibenzothiophen-4-yl-4-[2-(3-methylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine (CID 139441939) is 2-dibenzothiophen-4-yl-4-[2-(3-methylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-dibenzothiophen-4-yl-4-[2-(3-methylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-dibenzothiophen-4-yl-4-[2-(3-methylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine is CC1C=C(c2ccc3ccccc3c2-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)nc(-c3cccc4c3sc3ccccc34)n2)C=CC1.
What is the InChIKey of 2-dibenzothiophen-4-yl-4-[2-(3-methylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine?
The InChIKey is BLHNQRIXLJMSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3S/c1-30-11-8-15-35(29-30)39-28-27-32-13-3-5-17-38(32)44(39)48-50-46(34-25-23-33(24-26-34)37-19-9-14-31-12-2-4-16-36(31)37)49-47(51-48)42-21-10-20-41-40-18-6-7-22-43(40)52-45(41)42/h2-10,12-30H,11H2,1H3.
What are the key properties of 2-dibenzothiophen-4-yl-4-[2-(3-methylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine?
2-dibenzothiophen-4-yl-4-[2-(3-methylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine has a molecular weight of 683.88 g/mol, XLogP of 13.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-4-[2-(3-methylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 139441939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).