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

C83H50F4N6 — CID 118259450

IUPAC3-[9-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
SMILESFc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc3)nc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)n2)cc1C(F)(F)F
InChIInChI=1S/C83H50F4N6/c84-71-39-32-56(49-70(71)83(85,86)87)73-50-72(51-30-37-60(38-31-51)92-76-28-13-9-24-64(76)68-47-54(35-42-80(68)92)52-33-40-78-66(45-52)62-22-7-11-26-74(62)90(78)58-17-3-1-4-18-58)88-82(89-73)57-16-15-21-61(44-57)93-77-29-14-10-25-65(77)69-48-55(36-43-81(69)93)53-34-41-79-67(46-53)63-23-8-12-27-75(63)91(79)59-19-5-2-6-20-59/h1-50H
InChIKeyHJISCGSEEXPPSV-UHFFFAOYSA-N
MW1207.35 g/mol
LogP22.36
Rot. Bonds9

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

3-[9-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 118259450) has the molecular formula C83H50F4N6 and a molecular weight of 1207.35 g/mol. Its IUPAC name is 3-[9-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
PubChem CID118259450
Molecular FormulaC83H50F4N6
Molecular Weight1207.35 g/mol
Exact Mass1206.40
IUPAC Name3-[9-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
SMILESFc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc3)nc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)n2)cc1C(F)(F)F
InChIInChI=1S/C83H50F4N6/c84-71-39-32-56(49-70(71)83(85,86)87)73-50-72(51-30-37-60(38-31-51)92-76-28-13-9-24-64(76)68-47-54(35-42-80(68)92)52-33-40-78-66(45-52)62-22-7-11-26-74(62)90(78)58-17-3-1-4-18-58)88-82(89-73)57-16-15-21-61(44-57)93-77-29-14-10-25-65(77)69-48-55(36-43-81(69)93)53-34-41-79-67(46-53)63-23-8-12-27-75(63)91(79)59-19-5-2-6-20-59/h1-50H
InChIKeyHJISCGSEEXPPSV-UHFFFAOYSA-N
XLogP22.36
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001207.35
LogP ≤ 522.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole (CID 118259450) is 3-[9-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole is Fc1ccc(-c2cc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc3)nc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)n2)cc1C(F)(F)F.
What is the InChIKey of 3-[9-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is HJISCGSEEXPPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H50F4N6/c84-71-39-32-56(49-70(71)83(85,86)87)73-50-72(51-30-37-60(38-31-51)92-76-28-13-9-24-64(76)68-47-54(35-42-80(68)92)52-33-40-78-66(45-52)62-22-7-11-26-74(62)90(78)58-17-3-1-4-18-58)88-82(89-73)57-16-15-21-61(44-57)93-77-29-14-10-25-65(77)69-48-55(36-43-81(69)93)53-34-41-79-67(46-53)63-23-8-12-27-75(63)91(79)59-19-5-2-6-20-59/h1-50H.
What are the key properties of 3-[9-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
3-[9-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 1207.35 g/mol, XLogP of 22.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 118259450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).