3-[9-[3-[4-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-6-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole

C96H61F3N6 — CID 118259455

IUPAC3-[9-[3-[4-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-6-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
SMILESCc1cc(-c2ccc(-c3cc(-c4ccc(-c5ccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)cc5)cc4)nc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)c4)n3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C96H61F3N6/c1-60-51-71(53-72(52-60)96(97,98)99)63-33-37-65(38-34-63)86-59-85(100-95(101-86)70-17-16-22-76(54-70)105-90-30-15-11-26-80(90)84-58-69(44-50-94(84)105)67-42-48-92-82(56-67)78-24-9-13-28-88(78)103(92)74-20-6-3-7-21-74)64-35-31-61(32-36-64)62-39-45-75(46-40-62)104-89-29-14-10-25-79(89)83-57-68(43-49-93(83)104)66-41-47-91-81(55-66)77-23-8-12-27-87(77)102(91)73-18-4-2-5-19-73/h2-59H,1H3
InChIKeyMNQHIUUQODATIA-UHFFFAOYSA-N
MW1355.58 g/mol
LogP25.86
Rot. Bonds11

About 3-[9-[3-[4-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-6-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole

3-[9-[3-[4-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-6-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 118259455) has the molecular formula C96H61F3N6 and a molecular weight of 1355.58 g/mol. Its IUPAC name is 3-[9-[3-[4-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-6-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[3-[4-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-6-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
PubChem CID118259455
Molecular FormulaC96H61F3N6
Molecular Weight1355.58 g/mol
Exact Mass1354.49
IUPAC Name3-[9-[3-[4-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-6-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
SMILESCc1cc(-c2ccc(-c3cc(-c4ccc(-c5ccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)cc5)cc4)nc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)c4)n3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C96H61F3N6/c1-60-51-71(53-72(52-60)96(97,98)99)63-33-37-65(38-34-63)86-59-85(100-95(101-86)70-17-16-22-76(54-70)105-90-30-15-11-26-80(90)84-58-69(44-50-94(84)105)67-42-48-92-82(56-67)78-24-9-13-28-88(78)103(92)74-20-6-3-7-21-74)64-35-31-61(32-36-64)62-39-45-75(46-40-62)104-89-29-14-10-25-79(89)83-57-68(43-49-93(83)104)66-41-47-91-81(55-66)77-23-8-12-27-87(77)102(91)73-18-4-2-5-19-73/h2-59H,1H3
InChIKeyMNQHIUUQODATIA-UHFFFAOYSA-N
XLogP25.86
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001355.58
LogP ≤ 525.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[9-[3-[4-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-6-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]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-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-6-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[3-[4-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-6-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole (CID 118259455) is 3-[9-[3-[4-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-6-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[3-[4-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-6-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[3-[4-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-6-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole is Cc1cc(-c2ccc(-c3cc(-c4ccc(-c5ccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)cc5)cc4)nc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)c4)n3)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[9-[3-[4-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-6-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is MNQHIUUQODATIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H61F3N6/c1-60-51-71(53-72(52-60)96(97,98)99)63-33-37-65(38-34-63)86-59-85(100-95(101-86)70-17-16-22-76(54-70)105-90-30-15-11-26-80(90)84-58-69(44-50-94(84)105)67-42-48-92-82(56-67)78-24-9-13-28-88(78)103(92)74-20-6-3-7-21-74)64-35-31-61(32-36-64)62-39-45-75(46-40-62)104-89-29-14-10-25-79(89)83-57-68(43-49-93(83)104)66-41-47-91-81(55-66)77-23-8-12-27-87(77)102(91)73-18-4-2-5-19-73/h2-59H,1H3.
What are the key properties of 3-[9-[3-[4-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-6-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole?
3-[9-[3-[4-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-6-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 1355.58 g/mol, XLogP of 25.86, 11 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-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-6-[4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 118259455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).