2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole

C46H28N4OS — CID 149158091

IUPAC2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6c(-c7ccc(-c8nc9ccccc9s8)cc7)cccc6c45)n3)cc2)cc1
InChIInChI=1S/C46H28N4OS/c1-3-11-29(12-4-1)30-21-25-33(26-22-30)44-48-43(32-13-5-2-6-14-32)49-45(50-44)37-17-10-19-39-41(37)36-16-9-15-35(42(36)51-39)31-23-27-34(28-24-31)46-47-38-18-7-8-20-40(38)52-46/h1-28H
InChIKeyRRWDKKJVVNEACX-UHFFFAOYSA-N
MW684.82 g/mol
LogP12.38
Rot. Bonds6

About 2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole

2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole (PubChem CID 149158091) has the molecular formula C46H28N4OS and a molecular weight of 684.82 g/mol. Its IUPAC name is 2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole
PubChem CID149158091
Molecular FormulaC46H28N4OS
Molecular Weight684.82 g/mol
Exact Mass684.20
IUPAC Name2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6c(-c7ccc(-c8nc9ccccc9s8)cc7)cccc6c45)n3)cc2)cc1
InChIInChI=1S/C46H28N4OS/c1-3-11-29(12-4-1)30-21-25-33(26-22-30)44-48-43(32-13-5-2-6-14-32)49-45(50-44)37-17-10-19-39-41(37)36-16-9-15-35(42(36)51-39)31-23-27-34(28-24-31)46-47-38-18-7-8-20-40(38)52-46/h1-28H
InChIKeyRRWDKKJVVNEACX-UHFFFAOYSA-N
XLogP12.38
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.82
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole;2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole
CID 161158344
2-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole
CID 148914792
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole;2-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole
CID 160807672
2-[3-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-1,3-benzothiazole;2-[4-[9-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-1,3-benzothiazole
CID 158542008
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole;2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole
CID 158470283
2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole
CID 147780895
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole;2-[9-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole
CID 158968837
2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]-1,3-benzothiazole;2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]phenyl]-1,3-benzothiazole
CID 159333443
2-(5-phenylnaphthalen-1-yl)-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 164808319
2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-1,3-benzothiazole
CID 147663496
2-[6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 153263520
6-[3-[3-[2-[6-(1,3-benzothiazol-2-yl)dibenzofuran-1-yl]-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[9-[2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzofuran-4-yl]-1,3-benzothiazole
CID 147554645

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole (CID 149158091) is 2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6c(-c7ccc(-c8nc9ccccc9s8)cc7)cccc6c45)n3)cc2)cc1.
What is the InChIKey of 2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole?
The InChIKey is RRWDKKJVVNEACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4OS/c1-3-11-29(12-4-1)30-21-25-33(26-22-30)44-48-43(32-13-5-2-6-14-32)49-45(50-44)37-17-10-19-39-41(37)36-16-9-15-35(42(36)51-39)31-23-27-34(28-24-31)46-47-38-18-7-8-20-40(38)52-46/h1-28H.
What are the key properties of 2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole?
2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole has a molecular weight of 684.82 g/mol, XLogP of 12.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 149158091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).