4-[4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-(4-fluorophenyl)pyrimidin-2-yl]benzonitrile

C83H50FN7 — CID 118259454

IUPAC4-[4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-(4-fluorophenyl)pyrimidin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(F)cc3)cc(-c3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)n2)cc1
InChIInChI=1S/C83H50FN7/c84-60-37-31-53(32-38-60)73-50-74(87-83(86-73)54-29-27-52(51-85)28-30-54)59-43-63(90-77-25-13-9-21-67(77)71-47-57(35-41-81(71)90)55-33-39-79-69(45-55)65-19-7-11-23-75(65)88(79)61-15-3-1-4-16-61)49-64(44-59)91-78-26-14-10-22-68(78)72-48-58(36-42-82(72)91)56-34-40-80-70(46-56)66-20-8-12-24-76(66)89(80)62-17-5-2-6-18-62/h1-50H
InChIKeyZWSDTWHGJYZYGC-UHFFFAOYSA-N
MW1164.36 g/mol
LogP21.21
Rot. Bonds9

About 4-[4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-(4-fluorophenyl)pyrimidin-2-yl]benzonitrile

4-[4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-(4-fluorophenyl)pyrimidin-2-yl]benzonitrile (PubChem CID 118259454) has the molecular formula C83H50FN7 and a molecular weight of 1164.36 g/mol. Its IUPAC name is 4-[4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-(4-fluorophenyl)pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-(4-fluorophenyl)pyrimidin-2-yl]benzonitrile
PubChem CID118259454
Molecular FormulaC83H50FN7
Molecular Weight1164.36 g/mol
Exact Mass1163.41
IUPAC Name4-[4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-(4-fluorophenyl)pyrimidin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccc(F)cc3)cc(-c3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)n2)cc1
InChIInChI=1S/C83H50FN7/c84-60-37-31-53(32-38-60)73-50-74(87-83(86-73)54-29-27-52(51-85)28-30-54)59-43-63(90-77-25-13-9-21-67(77)71-47-57(35-41-81(71)90)55-33-39-79-69(45-55)65-19-7-11-23-75(65)88(79)61-15-3-1-4-16-61)49-64(44-59)91-78-26-14-10-22-68(78)72-48-58(36-42-82(72)91)56-34-40-80-70(46-56)66-20-8-12-24-76(66)89(80)62-17-5-2-6-18-62/h1-50H
InChIKeyZWSDTWHGJYZYGC-UHFFFAOYSA-N
XLogP21.21
TPSA69.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001164.36
LogP ≤ 521.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-(4-fluorophenyl)pyrimidin-2-yl]benzonitrile?
The IUPAC name of 4-[4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-(4-fluorophenyl)pyrimidin-2-yl]benzonitrile (CID 118259454) is 4-[4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-(4-fluorophenyl)pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-(4-fluorophenyl)pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-(4-fluorophenyl)pyrimidin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccc(F)cc3)cc(-c3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)n2)cc1.
What is the InChIKey of 4-[4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-(4-fluorophenyl)pyrimidin-2-yl]benzonitrile?
The InChIKey is ZWSDTWHGJYZYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H50FN7/c84-60-37-31-53(32-38-60)73-50-74(87-83(86-73)54-29-27-52(51-85)28-30-54)59-43-63(90-77-25-13-9-21-67(77)71-47-57(35-41-81(71)90)55-33-39-79-69(45-55)65-19-7-11-23-75(65)88(79)61-15-3-1-4-16-61)49-64(44-59)91-78-26-14-10-22-68(78)72-48-58(36-42-82(72)91)56-34-40-80-70(46-56)66-20-8-12-24-76(66)89(80)62-17-5-2-6-18-62/h1-50H.
What are the key properties of 4-[4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-(4-fluorophenyl)pyrimidin-2-yl]benzonitrile?
4-[4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-(4-fluorophenyl)pyrimidin-2-yl]benzonitrile has a molecular weight of 1164.36 g/mol, XLogP of 21.21, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-(4-fluorophenyl)pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 118259454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).