3-[9-[3-[6-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole

C88H52F6N6 — CID 118259459

IUPAC3-[9-[3-[6-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
SMILESFC(F)(F)c1cc(-c2cc(-c3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)nc(-c3ccc4ccccc4c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C88H52F6N6/c89-87(90,91)62-42-60(43-63(50-62)88(92,93)94)76-52-77(96-86(95-76)59-32-31-53-17-7-8-18-54(53)41-59)61-44-66(99-80-29-15-11-25-70(80)74-48-57(35-39-84(74)99)55-33-37-82-72(46-55)68-23-9-13-27-78(68)97(82)64-19-3-1-4-20-64)51-67(45-61)100-81-30-16-12-26-71(81)75-49-58(36-40-85(75)100)56-34-38-83-73(47-56)69-24-10-14-28-79(69)98(83)65-21-5-2-6-22-65/h1-52H
InChIKeyPUAXGLKDUUMALN-UHFFFAOYSA-N
MW1307.41 g/mol
LogP24.39
Rot. Bonds9

About 3-[9-[3-[6-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole

3-[9-[3-[6-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 118259459) has the molecular formula C88H52F6N6 and a molecular weight of 1307.41 g/mol. Its IUPAC name is 3-[9-[3-[6-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[3-[6-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
PubChem CID118259459
Molecular FormulaC88H52F6N6
Molecular Weight1307.41 g/mol
Exact Mass1306.42
IUPAC Name3-[9-[3-[6-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
SMILESFC(F)(F)c1cc(-c2cc(-c3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)nc(-c3ccc4ccccc4c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C88H52F6N6/c89-87(90,91)62-42-60(43-63(50-62)88(92,93)94)76-52-77(96-86(95-76)59-32-31-53-17-7-8-18-54(53)41-59)61-44-66(99-80-29-15-11-25-70(80)74-48-57(35-39-84(74)99)55-33-37-82-72(46-55)68-23-9-13-27-78(68)97(82)64-19-3-1-4-20-64)51-67(45-61)100-81-30-16-12-26-71(81)75-49-58(36-40-85(75)100)56-34-38-83-73(47-56)69-24-10-14-28-79(69)98(83)65-21-5-2-6-22-65/h1-52H
InChIKeyPUAXGLKDUUMALN-UHFFFAOYSA-N
XLogP24.39
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001307.41
LogP ≤ 524.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[9-[3-[6-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-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-[6-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[3-[6-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole (CID 118259459) is 3-[9-[3-[6-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[3-[6-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[3-[6-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole is FC(F)(F)c1cc(-c2cc(-c3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)nc(-c3ccc4ccccc4c3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[9-[3-[6-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is PUAXGLKDUUMALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H52F6N6/c89-87(90,91)62-42-60(43-63(50-62)88(92,93)94)76-52-77(96-86(95-76)59-32-31-53-17-7-8-18-54(53)41-59)61-44-66(99-80-29-15-11-25-70(80)74-48-57(35-39-84(74)99)55-33-37-82-72(46-55)68-23-9-13-27-78(68)97(82)64-19-3-1-4-20-64)51-67(45-61)100-81-30-16-12-26-71(81)75-49-58(36-40-85(75)100)56-34-38-83-73(47-56)69-24-10-14-28-79(69)98(83)65-21-5-2-6-22-65/h1-52H.
What are the key properties of 3-[9-[3-[6-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
3-[9-[3-[6-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 1307.41 g/mol, XLogP of 24.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[3-[6-[3,5-bis(trifluoromethyl)phenyl]-2-naphthalen-2-ylpyrimidin-4-yl]-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 118259459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).