3-[9-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole

C78H49F3N6 — CID 118259446

IUPAC3-[9-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
SMILESCc1cc(-c2cc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C78H49F3N6/c1-48-39-54(41-55(40-48)78(79,80)81)68-47-67(82-77(83-68)87-72-30-15-11-26-62(72)66-46-52(34-38-76(66)87)50-32-36-74-64(44-50)60-24-9-13-28-70(60)85(74)57-20-6-3-7-21-57)53-17-16-22-58(42-53)86-71-29-14-10-25-61(71)65-45-51(33-37-75(65)86)49-31-35-73-63(43-49)59-23-8-12-27-69(59)84(73)56-18-4-2-5-19-56/h2-47H,1H3
InChIKeyZFVNAOMAKCUKFA-UHFFFAOYSA-N
MW1127.29 g/mol
LogP20.86
Rot. Bonds8

About 3-[9-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole

3-[9-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 118259446) has the molecular formula C78H49F3N6 and a molecular weight of 1127.29 g/mol. Its IUPAC name is 3-[9-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
PubChem CID118259446
Molecular FormulaC78H49F3N6
Molecular Weight1127.29 g/mol
Exact Mass1126.40
IUPAC Name3-[9-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole
SMILESCc1cc(-c2cc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C78H49F3N6/c1-48-39-54(41-55(40-48)78(79,80)81)68-47-67(82-77(83-68)87-72-30-15-11-26-62(72)66-46-52(34-38-76(66)87)50-32-36-74-64(44-50)60-24-9-13-28-70(60)85(74)57-20-6-3-7-21-57)53-17-16-22-58(42-53)86-71-29-14-10-25-61(71)65-45-51(33-37-75(65)86)49-31-35-73-63(43-49)59-23-8-12-27-69(59)84(73)56-18-4-2-5-19-56/h2-47H,1H3
InChIKeyZFVNAOMAKCUKFA-UHFFFAOYSA-N
XLogP20.86
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.29
LogP ≤ 520.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[9-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole (CID 118259446) is 3-[9-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole is Cc1cc(-c2cc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[9-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is ZFVNAOMAKCUKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H49F3N6/c1-48-39-54(41-55(40-48)78(79,80)81)68-47-67(82-77(83-68)87-72-30-15-11-26-62(72)66-46-52(34-38-76(66)87)50-32-36-74-64(44-50)60-24-9-13-28-70(60)85(74)57-20-6-3-7-21-57)53-17-16-22-58(42-53)86-71-29-14-10-25-61(71)65-45-51(33-37-75(65)86)49-31-35-73-63(43-49)59-23-8-12-27-69(59)84(73)56-18-4-2-5-19-56/h2-47H,1H3.
What are the key properties of 3-[9-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole?
3-[9-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 1127.29 g/mol, XLogP of 20.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 118259446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).