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

C57H31F2N5S2 — CID 121276755

IUPAC3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-phenylcarbazole
SMILESFc1cccc2c1sc1c(-c3nc(-c4cccc5c4sc4c(F)cccc45)nc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)n3)cccc12
InChIInChI=1S/C57H31F2N5S2/c58-45-22-10-18-39-37-16-8-20-41(51(37)65-53(39)45)55-60-56(42-21-9-17-38-40-19-11-23-46(59)54(40)66-52(38)42)62-57(61-55)64-48-25-7-5-15-36(48)44-31-33(27-29-50(44)64)32-26-28-49-43(30-32)35-14-4-6-24-47(35)63(49)34-12-2-1-3-13-34/h1-31H
InChIKeyCOCFWSXIPIRJOO-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-3-yl]-9-phenylcarbazole

3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 121276755) 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-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-phenylcarbazole
PubChem CID121276755
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-3-yl]-9-phenylcarbazole
SMILESFc1cccc2c1sc1c(-c3nc(-c4cccc5c4sc4c(F)cccc45)nc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)n3)cccc12
InChIInChI=1S/C57H31F2N5S2/c58-45-22-10-18-39-37-16-8-20-41(51(37)65-53(39)45)55-60-56(42-21-9-17-38-40-19-11-23-46(59)54(40)66-52(38)42)62-57(61-55)64-48-25-7-5-15-36(48)44-31-33(27-29-50(44)64)32-26-28-49-43(30-32)35-14-4-6-24-47(35)63(49)34-12-2-1-3-13-34/h1-31H
InChIKeyCOCFWSXIPIRJOO-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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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-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-phenylcarbazole (CID 121276755) is 3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-3-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-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-phenylcarbazole is Fc1cccc2c1sc1c(-c3nc(-c4cccc5c4sc4c(F)cccc45)nc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)n3)cccc12.
What is the InChIKey of 3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is COCFWSXIPIRJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H31F2N5S2/c58-45-22-10-18-39-37-16-8-20-41(51(37)65-53(39)45)55-60-56(42-21-9-17-38-40-19-11-23-46(59)54(40)66-52(38)42)62-57(61-55)64-48-25-7-5-15-36(48)44-31-33(27-29-50(44)64)32-26-28-49-43(30-32)35-14-4-6-24-47(35)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-3-yl]-9-phenylcarbazole?
3-[9-[4,6-bis(6-fluorodibenzothiophen-4-yl)-1,3,5-triazin-2-yl]carbazol-3-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-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 121276755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).