5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole

C53H30F6N4S — CID 155446559

IUPAC5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESFC(F)(F)c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2ccccc2C(F)(F)F)c1-n1c2ccccc2c2c3sc4ccccc4c3ccc21
InChIInChI=1S/C53H30F6N4S/c54-52(55,56)41-23-11-7-19-34(41)39-29-33(51-61-49(31-15-3-1-4-16-31)60-50(62-51)32-17-5-2-6-18-32)30-40(35-20-8-12-24-42(35)53(57,58)59)47(39)63-43-25-13-9-22-38(43)46-44(63)28-27-37-36-21-10-14-26-45(36)64-48(37)46/h1-30H
InChIKeyRFBCFPZLKDADIR-UHFFFAOYSA-N
MW868.91 g/mol
LogP15.71
Rot. Bonds6

About 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole

5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 155446559) has the molecular formula C53H30F6N4S and a molecular weight of 868.91 g/mol. Its IUPAC name is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID155446559
Molecular FormulaC53H30F6N4S
Molecular Weight868.91 g/mol
Exact Mass868.21
IUPAC Name5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole
SMILESFC(F)(F)c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2ccccc2C(F)(F)F)c1-n1c2ccccc2c2c3sc4ccccc4c3ccc21
InChIInChI=1S/C53H30F6N4S/c54-52(55,56)41-23-11-7-19-34(41)39-29-33(51-61-49(31-15-3-1-4-16-31)60-50(62-51)32-17-5-2-6-18-32)30-40(35-20-8-12-24-42(35)53(57,58)59)47(39)63-43-25-13-9-22-38(43)46-44(63)28-27-37-36-21-10-14-26-45(36)64-48(37)46/h1-30H
InChIKeyRFBCFPZLKDADIR-UHFFFAOYSA-N
XLogP15.71
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.91
LogP ≤ 515.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-[1]benzothiolo[3,2-c]carbazole
CID 146281101
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazole
CID 155447546
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-3,6-bis(trifluoromethyl)carbazole
CID 155447381
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-12,12-dimethylindeno[1,2-c]carbazole
CID 155447368
3-carbazol-9-yl-6-[2-[6-carbazol-9-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]carbazol-9-yl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazole
CID 167055278
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 170267844
5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 130265922
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 170267952
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[4-[4-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(4-phenylphenyl)-2-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-6-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 163846458
5-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 130265429
9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 155447054
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 170267848

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 155446559) is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole is FC(F)(F)c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2ccccc2C(F)(F)F)c1-n1c2ccccc2c2c3sc4ccccc4c3ccc21.
What is the InChIKey of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is RFBCFPZLKDADIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30F6N4S/c54-52(55,56)41-23-11-7-19-34(41)39-29-33(51-61-49(31-15-3-1-4-16-31)60-50(62-51)32-17-5-2-6-18-32)30-40(35-20-8-12-24-42(35)53(57,58)59)47(39)63-43-25-13-9-22-38(43)46-44(63)28-27-37-36-21-10-14-26-45(36)64-48(37)46/h1-30H.
What are the key properties of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole?
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 868.91 g/mol, XLogP of 15.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 155446559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).