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

C46H29N5S — CID 163541090

IUPAC5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[3-(4-phenylphenyl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3cccc(-c4nc5cc(-c6nc(-c7ccccc7)nc(-n7c8ccccc8c8ccccc87)n6)ccc5s4)c3)cc2)cc1
InChIInChI=1S/C46H29N5S/c1-3-12-30(13-4-1)31-22-24-32(25-23-31)34-16-11-17-36(28-34)45-47-39-29-35(26-27-42(39)52-45)44-48-43(33-14-5-2-6-15-33)49-46(50-44)51-40-20-9-7-18-37(40)38-19-8-10-21-41(38)51/h1-29H
InChIKeyFBDMGQINCPXVHQ-UHFFFAOYSA-N
MW683.84 g/mol
LogP11.91
Rot. Bonds6

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

5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[3-(4-phenylphenyl)phenyl]-1,3-benzothiazole (PubChem CID 163541090) has the molecular formula C46H29N5S and a molecular weight of 683.84 g/mol. Its IUPAC name is 5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[3-(4-phenylphenyl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[3-(4-phenylphenyl)phenyl]-1,3-benzothiazole
PubChem CID163541090
Molecular FormulaC46H29N5S
Molecular Weight683.84 g/mol
Exact Mass683.21
IUPAC Name5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[3-(4-phenylphenyl)phenyl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc(-c3cccc(-c4nc5cc(-c6nc(-c7ccccc7)nc(-n7c8ccccc8c8ccccc87)n6)ccc5s4)c3)cc2)cc1
InChIInChI=1S/C46H29N5S/c1-3-12-30(13-4-1)31-22-24-32(25-23-31)34-16-11-17-36(28-34)45-47-39-29-35(26-27-42(39)52-45)44-48-43(33-14-5-2-6-15-33)49-46(50-44)51-40-20-9-7-18-37(40)38-19-8-10-21-41(38)51/h1-29H
InChIKeyFBDMGQINCPXVHQ-UHFFFAOYSA-N
XLogP11.91
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.84
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-phenylphenyl)phenyl]-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 147771386
2-phenyl-5-[4-(4-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 170681601
9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 146491413
9-[4-(3-phenylphenyl)-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 176831267
9-[4-carbazol-9-yl-6-[4-[3-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 168742666
2-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,3-benzothiazole
CID 153310249
9-[4-carbazol-9-yl-6-[3-[4-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 168742634
9-[4-(3-dibenzothiophen-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 146572632
2-[6-[4-phenyl-6-(2-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzothiazole
CID 146513232
5-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-naphthalen-1-ylphenyl)-1,3-benzothiazole
CID 163738860
9-[4-carbazol-9-yl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2-phenylcarbazole
CID 168742506
2-[4-[9-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-1,3-benzothiazole
CID 147296316

Frequently Asked Questions

What is the IUPAC name of 5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[3-(4-phenylphenyl)phenyl]-1,3-benzothiazole?
The IUPAC name of 5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[3-(4-phenylphenyl)phenyl]-1,3-benzothiazole (CID 163541090) is 5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[3-(4-phenylphenyl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[3-(4-phenylphenyl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[3-(4-phenylphenyl)phenyl]-1,3-benzothiazole is c1ccc(-c2ccc(-c3cccc(-c4nc5cc(-c6nc(-c7ccccc7)nc(-n7c8ccccc8c8ccccc87)n6)ccc5s4)c3)cc2)cc1.
What is the InChIKey of 5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[3-(4-phenylphenyl)phenyl]-1,3-benzothiazole?
The InChIKey is FBDMGQINCPXVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5S/c1-3-12-30(13-4-1)31-22-24-32(25-23-31)34-16-11-17-36(28-34)45-47-39-29-35(26-27-42(39)52-45)44-48-43(33-14-5-2-6-15-33)49-46(50-44)51-40-20-9-7-18-37(40)38-19-8-10-21-41(38)51/h1-29H.
What are the key properties of 5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[3-(4-phenylphenyl)phenyl]-1,3-benzothiazole?
5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[3-(4-phenylphenyl)phenyl]-1,3-benzothiazole has a molecular weight of 683.84 g/mol, XLogP of 11.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-[3-(4-phenylphenyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 163541090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).