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

C83H50F4N6 — CID 118259449

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

About 3-[9-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[3-[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-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 118259449) 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-[3-[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-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
PubChem CID118259449
Molecular FormulaC83H50F4N6
Molecular Weight1207.35 g/mol
Exact Mass1206.40
IUPAC Name3-[9-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
SMILESFc1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)nc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)n2)cc1C(F)(F)F
InChIInChI=1S/C83H50F4N6/c84-71-38-33-56(49-70(71)83(85,86)87)73-50-72(55-17-15-23-60(43-55)92-76-31-13-9-27-64(76)68-47-53(36-41-80(68)92)51-34-39-78-66(45-51)62-25-7-11-29-74(62)90(78)58-19-3-1-4-20-58)88-82(89-73)57-18-16-24-61(44-57)93-77-32-14-10-28-65(77)69-48-54(37-42-81(69)93)52-35-40-79-67(46-52)63-26-8-12-30-75(63)91(79)59-21-5-2-6-22-59/h1-50H
InChIKeyADUYHOXNMYAORT-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-[3-[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-[3-[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-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole (CID 118259449) is 3-[9-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[3-[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-[3-[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-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole is Fc1ccc(-c2cc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)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-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is ADUYHOXNMYAORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H50F4N6/c84-71-38-33-56(49-70(71)83(85,86)87)73-50-72(55-17-15-23-60(43-55)92-76-31-13-9-27-64(76)68-47-53(36-41-80(68)92)51-34-39-78-66(45-51)62-25-7-11-29-74(62)90(78)58-19-3-1-4-20-58)88-82(89-73)57-18-16-24-61(44-57)93-77-32-14-10-28-65(77)69-48-54(37-42-81(69)93)52-35-40-79-67(46-52)63-26-8-12-30-75(63)91(79)59-21-5-2-6-22-59/h1-50H.
What are the key properties of 3-[9-[3-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[3-[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-[3-[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-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 118259449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).