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

C57H31F2N5S2 — CID 153300075

IUPAC9-[3-[4-(4-carbazol-9-yl-2-fluorodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-fluorodibenzothiophen-4-yl]carbazole
SMILESFc1cc2c(sc3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-c1nc(-c2ccccc2)nc(-c2c(F)cc3c(sc4ccccc43)c2-n2c3ccccc3c3ccccc32)n1
InChIInChI=1S/C57H31F2N5S2/c58-41-30-39-37-22-8-14-28-47(37)65-53(39)51(63-43-24-10-4-18-33(43)34-19-5-11-25-44(34)63)49(41)56-60-55(32-16-2-1-3-17-32)61-57(62-56)50-42(59)31-40-38-23-9-15-29-48(38)66-54(40)52(50)64-45-26-12-6-20-35(45)36-21-7-13-27-46(36)64/h1-31H
InChIKeyPVXBUCQLMPTHMV-UHFFFAOYSA-N
MW888.04 g/mol
LogP16.08
Rot. Bonds5

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

9-[3-[4-(4-carbazol-9-yl-2-fluorodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-fluorodibenzothiophen-4-yl]carbazole (PubChem CID 153300075) has the molecular formula C57H31F2N5S2 and a molecular weight of 888.04 g/mol. Its IUPAC name is 9-[3-[4-(4-carbazol-9-yl-2-fluorodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-fluorodibenzothiophen-4-yl]carbazole.

Molecular Properties

Compound Name9-[3-[4-(4-carbazol-9-yl-2-fluorodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-fluorodibenzothiophen-4-yl]carbazole
PubChem CID153300075
Molecular FormulaC57H31F2N5S2
Molecular Weight888.04 g/mol
Exact Mass887.20
IUPAC Name9-[3-[4-(4-carbazol-9-yl-2-fluorodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-fluorodibenzothiophen-4-yl]carbazole
SMILESFc1cc2c(sc3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-c1nc(-c2ccccc2)nc(-c2c(F)cc3c(sc4ccccc43)c2-n2c3ccccc3c3ccccc32)n1
InChIInChI=1S/C57H31F2N5S2/c58-41-30-39-37-22-8-14-28-47(37)65-53(39)51(63-43-24-10-4-18-33(43)34-19-5-11-25-44(34)63)49(41)56-60-55(32-16-2-1-3-17-32)61-57(62-56)50-42(59)31-40-38-23-9-15-29-48(38)66-54(40)52(50)64-45-26-12-6-20-35(45)36-21-7-13-27-46(36)64/h1-31H
InChIKeyPVXBUCQLMPTHMV-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

Analyze 9-[3-[4-(4-carbazol-9-yl-2-fluorodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-fluorodibenzothiophen-4-yl]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-(4-carbazol-9-yl-2-fluorodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-fluorodibenzothiophen-4-yl]carbazole?
The IUPAC name of 9-[3-[4-(4-carbazol-9-yl-2-fluorodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-fluorodibenzothiophen-4-yl]carbazole (CID 153300075) is 9-[3-[4-(4-carbazol-9-yl-2-fluorodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-fluorodibenzothiophen-4-yl]carbazole.
What is the SMILES notation for 9-[3-[4-(4-carbazol-9-yl-2-fluorodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-fluorodibenzothiophen-4-yl]carbazole?
The canonical SMILES for 9-[3-[4-(4-carbazol-9-yl-2-fluorodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-fluorodibenzothiophen-4-yl]carbazole is Fc1cc2c(sc3ccccc32)c(-n2c3ccccc3c3ccccc32)c1-c1nc(-c2ccccc2)nc(-c2c(F)cc3c(sc4ccccc43)c2-n2c3ccccc3c3ccccc32)n1.
What is the InChIKey of 9-[3-[4-(4-carbazol-9-yl-2-fluorodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-fluorodibenzothiophen-4-yl]carbazole?
The InChIKey is PVXBUCQLMPTHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H31F2N5S2/c58-41-30-39-37-22-8-14-28-47(37)65-53(39)51(63-43-24-10-4-18-33(43)34-19-5-11-25-44(34)63)49(41)56-60-55(32-16-2-1-3-17-32)61-57(62-56)50-42(59)31-40-38-23-9-15-29-48(38)66-54(40)52(50)64-45-26-12-6-20-35(45)36-21-7-13-27-46(36)64/h1-31H.
What are the key properties of 9-[3-[4-(4-carbazol-9-yl-2-fluorodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-fluorodibenzothiophen-4-yl]carbazole?
9-[3-[4-(4-carbazol-9-yl-2-fluorodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-fluorodibenzothiophen-4-yl]carbazole 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 9-[3-[4-(4-carbazol-9-yl-2-fluorodibenzothiophen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-2-fluorodibenzothiophen-4-yl]carbazole is sourced from PubChem (CID 153300075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).