7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole

C45H27FN4S — CID 170267930

IUPAC7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole
SMILESFc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)cc1
InChIInChI=1S/C45H27FN4S/c46-32-22-19-28(20-23-32)35-25-31(45-48-43(29-11-3-1-4-12-29)47-44(49-45)30-13-5-2-6-14-30)21-24-39(35)50-38-17-9-7-15-33(38)36-26-37-34-16-8-10-18-41(34)51-42(37)27-40(36)50/h1-27H
InChIKeyLLMMPRMHFLULTO-UHFFFAOYSA-N
MW674.80 g/mol
LogP12.14
Rot. Bonds5

About 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole

7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole (PubChem CID 170267930) has the molecular formula C45H27FN4S and a molecular weight of 674.80 g/mol. Its IUPAC name is 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole.

Molecular Properties

Compound Name7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole
PubChem CID170267930
Molecular FormulaC45H27FN4S
Molecular Weight674.80 g/mol
Exact Mass674.19
IUPAC Name7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole
SMILESFc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)cc1
InChIInChI=1S/C45H27FN4S/c46-32-22-19-28(20-23-32)35-25-31(45-48-43(29-11-3-1-4-12-29)47-44(49-45)30-13-5-2-6-14-30)21-24-39(35)50-38-17-9-7-15-33(38)36-26-37-34-16-8-10-18-41(34)51-42(37)27-40(36)50/h1-27H
InChIKeyLLMMPRMHFLULTO-UHFFFAOYSA-N
XLogP12.14
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 170267943
5-[2-dibenzothiophen-3-yl-4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155475053
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 170267909
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 170267848
5-[4-[4-[4-[2-[4-[4-[4-[4-(4-benzo[b]carbazol-5-yl-3-dibenzothiophen-2-ylphenyl)-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-4-phenylphenyl]phenyl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]benzo[b]carbazole
CID 163796934
7-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[2,3-b]carbazole
CID 146280998
11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 149371040
5-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621284
9-[4-dibenzothiophen-3-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 155232399
5-[5-[4-(4-dibenzothiophen-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzo[b]carbazole
CID 172500432
12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-2-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155474747
12-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-11-(2,4-diphenylphenyl)indolo[2,3-a]carbazole
CID 165165397

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole?
The IUPAC name of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole (CID 170267930) is 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole.
What is the SMILES notation for 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole?
The canonical SMILES for 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole is Fc1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)cc1.
What is the InChIKey of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole?
The InChIKey is LLMMPRMHFLULTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27FN4S/c46-32-22-19-28(20-23-32)35-25-31(45-48-43(29-11-3-1-4-12-29)47-44(49-45)30-13-5-2-6-14-30)21-24-39(35)50-38-17-9-7-15-33(38)36-26-37-34-16-8-10-18-41(34)51-42(37)27-40(36)50/h1-27H.
What are the key properties of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole?
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole has a molecular weight of 674.80 g/mol, XLogP of 12.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-fluorophenyl)phenyl]-[1]benzothiolo[2,3-b]carbazole is sourced from PubChem (CID 170267930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).