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

C83H50FN7 — CID 118259480

IUPAC2-fluoro-5-[6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2cc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)nc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc3)n2)ccc1F
InChIInChI=1S/C83H50FN7/c84-72-39-32-58(44-59(72)51-85)74-50-73(57-16-15-21-63(45-57)91-78-29-14-10-25-67(78)71-49-56(36-43-82(71)91)54-34-41-80-69(47-54)65-23-8-12-27-76(65)89(80)61-19-5-2-6-20-61)86-83(87-74)52-30-37-62(38-31-52)90-77-28-13-9-24-66(77)70-48-55(35-42-81(70)90)53-33-40-79-68(46-53)64-22-7-11-26-75(64)88(79)60-17-3-1-4-18-60/h1-50H
InChIKeyMDZAAVIVBWGBMO-UHFFFAOYSA-N
MW1164.36 g/mol
LogP21.21
Rot. Bonds9

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

2-fluoro-5-[6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile (PubChem CID 118259480) has the molecular formula C83H50FN7 and a molecular weight of 1164.36 g/mol. Its IUPAC name is 2-fluoro-5-[6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile
PubChem CID118259480
Molecular FormulaC83H50FN7
Molecular Weight1164.36 g/mol
Exact Mass1163.41
IUPAC Name2-fluoro-5-[6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2cc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)nc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc3)n2)ccc1F
InChIInChI=1S/C83H50FN7/c84-72-39-32-58(44-59(72)51-85)74-50-73(57-16-15-21-63(45-57)91-78-29-14-10-25-67(78)71-49-56(36-43-82(71)91)54-34-41-80-69(47-54)65-23-8-12-27-76(65)89(80)61-19-5-2-6-20-61)86-83(87-74)52-30-37-62(38-31-52)90-77-28-13-9-24-66(77)70-48-55(35-42-81(70)90)53-33-40-79-68(46-53)64-22-7-11-26-75(64)88(79)60-17-3-1-4-18-60/h1-50H
InChIKeyMDZAAVIVBWGBMO-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

Analyze 2-fluoro-5-[6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile (CID 118259480) is 2-fluoro-5-[6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2cc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)nc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc3)n2)ccc1F.
What is the InChIKey of 2-fluoro-5-[6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile?
The InChIKey is MDZAAVIVBWGBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H50FN7/c84-72-39-32-58(44-59(72)51-85)74-50-73(57-16-15-21-63(45-57)91-78-29-14-10-25-67(78)71-49-56(36-43-82(71)91)54-34-41-80-69(47-54)65-23-8-12-27-76(65)89(80)61-19-5-2-6-20-61)86-83(87-74)52-30-37-62(38-31-52)90-77-28-13-9-24-66(77)70-48-55(35-42-81(70)90)53-33-40-79-68(46-53)64-22-7-11-26-75(64)88(79)60-17-3-1-4-18-60/h1-50H.
What are the key properties of 2-fluoro-5-[6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile?
2-fluoro-5-[6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-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 2-fluoro-5-[6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118259480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).