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

C46H26N4OS2 — CID 147919210

IUPAC2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc(-c3cccc4oc5ccccc5c34)nc(-c3cccc4sc5ccc(-c6cccc(-c7nc8ccccc8s7)c6)cc5c34)n2)cc1
InChIInChI=1S/C46H26N4OS2/c1-2-11-27(12-3-1)43-48-44(32-16-9-20-37-41(32)31-15-4-6-19-36(31)51-37)50-45(49-43)33-17-10-22-40-42(33)34-26-29(23-24-38(34)52-40)28-13-8-14-30(25-28)46-47-35-18-5-7-21-39(35)53-46/h1-26H
InChIKeyIHRNRGSNXZXHBC-UHFFFAOYSA-N
MW714.88 g/mol
LogP13.08
Rot. Bonds5

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

2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole (PubChem CID 147919210) has the molecular formula C46H26N4OS2 and a molecular weight of 714.88 g/mol. Its IUPAC name is 2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole
PubChem CID147919210
Molecular FormulaC46H26N4OS2
Molecular Weight714.88 g/mol
Exact Mass714.15
IUPAC Name2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2nc(-c3cccc4oc5ccccc5c34)nc(-c3cccc4sc5ccc(-c6cccc(-c7nc8ccccc8s7)c6)cc5c34)n2)cc1
InChIInChI=1S/C46H26N4OS2/c1-2-11-27(12-3-1)43-48-44(32-16-9-20-37-41(32)31-15-4-6-19-36(31)51-37)50-45(49-43)33-17-10-22-40-42(33)34-26-29(23-24-38(34)52-40)28-13-8-14-30(25-28)46-47-35-18-5-7-21-39(35)53-46/h1-26H
InChIKeyIHRNRGSNXZXHBC-UHFFFAOYSA-N
XLogP13.08
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.88
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzothiazole
CID 147693086
2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-1,3-benzothiazole
CID 148553288
2-(2-dibenzofuran-1-ylphenyl)-4-phenyl-6-[8-[3-(3-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199430
2-dibenzofuran-1-yl-4-phenyl-6-[5-(8-phenyldibenzothiophen-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 168731840
2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]-1,3-benzothiazole;2-[3-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]-1,3-benzothiazole;2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]-1,3-benzothiazole;2-[3-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]phenyl]-1,3-benzothiazole
CID 161014301
2-dibenzofuran-1-yl-4-phenyl-6-[8-[2-(2-phenylphenyl)phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 140946542
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole
CID 147713539
6-[4-dibenzofuran-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-2-phenyl-1,3-benzothiazole
CID 170681693
2-(8-dibenzofuran-3-yldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 169059388
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole (CID 147919210) is 2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole is c1ccc(-c2nc(-c3cccc4oc5ccccc5c34)nc(-c3cccc4sc5ccc(-c6cccc(-c7nc8ccccc8s7)c6)cc5c34)n2)cc1.
What is the InChIKey of 2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole?
The InChIKey is IHRNRGSNXZXHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4OS2/c1-2-11-27(12-3-1)43-48-44(32-16-9-20-37-41(32)31-15-4-6-19-36(31)51-37)50-45(49-43)33-17-10-22-40-42(33)34-26-29(23-24-38(34)52-40)28-13-8-14-30(25-28)46-47-35-18-5-7-21-39(35)53-46/h1-26H.
What are the key properties of 2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole?
2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole has a molecular weight of 714.88 g/mol, XLogP of 13.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 147919210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).