3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole

C57H31F2N5S2 — CID 121276745

IUPAC3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
SMILESFc1cccc2c1sc1c(-c3nc(-c4cccc5c4sc4c(F)cccc45)nc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)n3)cccc12
InChIInChI=1S/C57H31F2N5S2/c58-45-22-10-18-40-38-16-8-20-42(51(38)65-53(40)45)55-60-56(43-21-9-17-39-41-19-11-23-46(59)54(41)66-52(39)43)62-57(61-55)64-48-25-7-4-14-35(48)37-28-26-33(31-50(37)64)32-27-29-49-44(30-32)36-15-5-6-24-47(36)63(49)34-12-2-1-3-13-34/h1-31H
InChIKeyJFYSRAJGFUCRKF-UHFFFAOYSA-N
MW888.04 g/mol
LogP16.08
Rot. Bonds5

About 3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole

3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole (PubChem CID 121276745) has the molecular formula C57H31F2N5S2 and a molecular weight of 888.04 g/mol. Its IUPAC name is 3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
PubChem CID121276745
Molecular FormulaC57H31F2N5S2
Molecular Weight888.04 g/mol
Exact Mass887.20
IUPAC Name3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
SMILESFc1cccc2c1sc1c(-c3nc(-c4cccc5c4sc4c(F)cccc45)nc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)n3)cccc12
InChIInChI=1S/C57H31F2N5S2/c58-45-22-10-18-40-38-16-8-20-42(51(38)65-53(40)45)55-60-56(43-21-9-17-39-41-19-11-23-46(59)54(41)66-52(39)43)62-57(61-55)64-48-25-7-4-14-35(48)37-28-26-33(31-50(37)64)32-27-29-49-44(30-32)36-15-5-6-24-47(36)63(49)34-12-2-1-3-13-34/h1-31H
InChIKeyJFYSRAJGFUCRKF-UHFFFAOYSA-N
XLogP16.08
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.04
LogP ≤ 516.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[9-(4,6-Diphenylpyrimidin-2-yl)carbazol-2-yl]-9-[3-(2,2,2-trifluoroethyl)phenyl]carbazole
CID 58511268
9-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-6-fluoro-2-(9-phenylcarbazol-3-yl)carbazole
CID 58511327
9-[3-[6-(4-Carbazol-9-ylphenyl)-2-phenylpyrimidin-4-yl]-5-[3-(2-fluoroethyl)carbazol-9-yl]phenyl]-3-(2-fluoroethyl)carbazole
CID 58526864
9-[4-(2,6-Diphenylpyrimidin-4-yl)phenyl]-6-fluoro-2-(9-phenylcarbazol-3-yl)carbazole
CID 67952386
3-Dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2,5-difluorophenyl]carbazole
CID 71004821
3-Dibenzothiophen-4-yl-9-[3-[5-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]-4-fluorophenyl]carbazole
CID 71004833
3-Dibenzothiophen-4-yl-9-[3-[5-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]phenyl]carbazole
CID 71004837
3-Dibenzothiophen-4-yl-9-[4-(3-dibenzothiophen-4-ylcarbazol-9-yl)-2-fluorophenyl]carbazole
CID 71004845
2-(5a,6,7,9a-Tetrahydrodibenzothiophen-4-yl)-9-(4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,3,5-triazin-2-yl)-6-fluorocarbazole
CID 71007486
9-[4-[4,6-Bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-2-[2-(3,5-diphenylphenyl)carbazol-9-yl]-7-[4-[2-(3,5-diphenylphenyl)carbazol-9-yl]phenyl]carbazole
CID 88878712
9-[4,6-Bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-2-(2-phenylcarbazol-9-yl)-7-[4-(2-phenylcarbazol-9-yl)phenyl]carbazole
CID 88878738
9-[4-[4,6-Bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-bis(2-phenylcarbazol-9-yl)carbazole
CID 88878779

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole (CID 121276745) is 3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole is Fc1cccc2c1sc1c(-c3nc(-c4cccc5c4sc4c(F)cccc45)nc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)n3)cccc12.
What is the InChIKey of 3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole?
The InChIKey is JFYSRAJGFUCRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H31F2N5S2/c58-45-22-10-18-40-38-16-8-20-42(51(38)65-53(40)45)55-60-56(43-21-9-17-39-41-19-11-23-46(59)54(41)66-52(39)43)62-57(61-55)64-48-25-7-4-14-35(48)37-28-26-33(31-50(37)64)32-27-29-49-44(30-32)36-15-5-6-24-47(36)63(49)34-12-2-1-3-13-34/h1-31H.
What are the key properties of 3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole?
3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole has a molecular weight of 888.04 g/mol, XLogP of 16.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 121276745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).