3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole

C57H31F2N5S2 — CID 121276732

IUPAC3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
SMILESFc1ccc2sc3ccc(-c4nc(-c5ccc6sc7ccc(F)cc7c6c5)nc(-n5c6ccccc6c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc65)n4)cc3c2c1
InChIInChI=1S/C57H31F2N5S2/c58-36-18-24-53-45(30-36)43-27-34(16-22-51(43)65-53)55-60-56(35-17-23-52-44(28-35)46-31-37(59)19-25-54(46)66-52)62-57(61-55)64-48-13-7-4-10-39(48)41-20-14-33(29-50(41)64)32-15-21-49-42(26-32)40-11-5-6-12-47(40)63(49)38-8-2-1-3-9-38/h1-31H
InChIKeyDWUPVHOXBXLVPK-UHFFFAOYSA-N
MW888.04 g/mol
LogP16.08
Rot. Bonds5

About 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole

3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole (PubChem CID 121276732) has the molecular formula C57H31F2N5S2 and a molecular weight of 888.04 g/mol. Its IUPAC name is 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
PubChem CID121276732
Molecular FormulaC57H31F2N5S2
Molecular Weight888.04 g/mol
Exact Mass887.20
IUPAC Name3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
SMILESFc1ccc2sc3ccc(-c4nc(-c5ccc6sc7ccc(F)cc7c6c5)nc(-n5c6ccccc6c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc65)n4)cc3c2c1
InChIInChI=1S/C57H31F2N5S2/c58-36-18-24-53-45(30-36)43-27-34(16-22-51(43)65-53)55-60-56(35-17-23-52-44(28-35)46-31-37(59)19-25-54(46)66-52)62-57(61-55)64-48-13-7-4-10-39(48)41-20-14-33(29-50(41)64)32-15-21-49-42(26-32)40-11-5-6-12-47(40)63(49)38-8-2-1-3-9-38/h1-31H
InChIKeyDWUPVHOXBXLVPK-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(8-fluorodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole (CID 121276732) is 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole is Fc1ccc2sc3ccc(-c4nc(-c5ccc6sc7ccc(F)cc7c6c5)nc(-n5c6ccccc6c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc65)n4)cc3c2c1.
What is the InChIKey of 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole?
The InChIKey is DWUPVHOXBXLVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H31F2N5S2/c58-36-18-24-53-45(30-36)43-27-34(16-22-51(43)65-53)55-60-56(35-17-23-52-44(28-35)46-31-37(59)19-25-54(46)66-52)62-57(61-55)64-48-13-7-4-10-39(48)41-20-14-33(29-50(41)64)32-15-21-49-42(26-32)40-11-5-6-12-47(40)63(49)38-8-2-1-3-9-38/h1-31H.
What are the key properties of 3-[9-[4,6-bis(8-fluorodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole?
3-[9-[4,6-bis(8-fluorodibenzothiophen-2-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(8-fluorodibenzothiophen-2-yl)-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 121276732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).