2-(9-phenylcarbazol-3-yl)-9-[4-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbazole

C77H47F3N6 — CID 118259444

IUPAC2-(9-phenylcarbazol-3-yl)-9-[4-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbazole
SMILESFC(F)(F)c1cccc(-c2cc(-c3cccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)c3)nc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)n2)c1
InChIInChI=1S/C77H47F3N6/c78-77(79,80)54-19-15-17-52(41-54)66-47-67(82-76(81-66)86-71-32-14-8-26-59(71)63-38-34-51(46-75(63)86)49-36-40-73-65(44-49)61-28-10-13-31-70(61)84(73)56-22-5-2-6-23-56)53-18-16-24-57(42-53)85-68-29-11-7-25-58(68)62-37-33-50(45-74(62)85)48-35-39-72-64(43-48)60-27-9-12-30-69(60)83(72)55-20-3-1-4-21-55/h1-47H
InChIKeyXKVBAYRCFJXHIM-UHFFFAOYSA-N
MW1113.26 g/mol
LogP20.55
Rot. Bonds8

About 2-(9-phenylcarbazol-3-yl)-9-[4-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbazole

2-(9-phenylcarbazol-3-yl)-9-[4-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbazole (PubChem CID 118259444) has the molecular formula C77H47F3N6 and a molecular weight of 1113.26 g/mol. Its IUPAC name is 2-(9-phenylcarbazol-3-yl)-9-[4-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbazole.

Molecular Properties

Compound Name2-(9-phenylcarbazol-3-yl)-9-[4-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbazole
PubChem CID118259444
Molecular FormulaC77H47F3N6
Molecular Weight1113.26 g/mol
Exact Mass1112.38
IUPAC Name2-(9-phenylcarbazol-3-yl)-9-[4-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbazole
SMILESFC(F)(F)c1cccc(-c2cc(-c3cccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)c3)nc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)n2)c1
InChIInChI=1S/C77H47F3N6/c78-77(79,80)54-19-15-17-52(41-54)66-47-67(82-76(81-66)86-71-32-14-8-26-59(71)63-38-34-51(46-75(63)86)49-36-40-73-65(44-49)61-28-10-13-31-70(61)84(73)56-22-5-2-6-23-56)53-18-16-24-57(42-53)85-68-29-11-7-25-58(68)62-37-33-50(45-74(62)85)48-35-39-72-64(43-48)60-27-9-12-30-69(60)83(72)55-20-3-1-4-21-55/h1-47H
InChIKeyXKVBAYRCFJXHIM-UHFFFAOYSA-N
XLogP20.55
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.26
LogP ≤ 520.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(9-phenylcarbazol-3-yl)-9-[4-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbazole?
The IUPAC name of 2-(9-phenylcarbazol-3-yl)-9-[4-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbazole (CID 118259444) is 2-(9-phenylcarbazol-3-yl)-9-[4-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbazole.
What is the SMILES notation for 2-(9-phenylcarbazol-3-yl)-9-[4-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbazole?
The canonical SMILES for 2-(9-phenylcarbazol-3-yl)-9-[4-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbazole is FC(F)(F)c1cccc(-c2cc(-c3cccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)c3)nc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)n2)c1.
What is the InChIKey of 2-(9-phenylcarbazol-3-yl)-9-[4-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbazole?
The InChIKey is XKVBAYRCFJXHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H47F3N6/c78-77(79,80)54-19-15-17-52(41-54)66-47-67(82-76(81-66)86-71-32-14-8-26-59(71)63-38-34-51(46-75(63)86)49-36-40-73-65(44-49)61-28-10-13-31-70(61)84(73)56-22-5-2-6-23-56)53-18-16-24-57(42-53)85-68-29-11-7-25-58(68)62-37-33-50(45-74(62)85)48-35-39-72-64(43-48)60-27-9-12-30-69(60)83(72)55-20-3-1-4-21-55/h1-47H.
What are the key properties of 2-(9-phenylcarbazol-3-yl)-9-[4-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbazole?
2-(9-phenylcarbazol-3-yl)-9-[4-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbazole has a molecular weight of 1113.26 g/mol, XLogP of 20.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-phenylcarbazol-3-yl)-9-[4-[3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbazole is sourced from PubChem (CID 118259444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).