3-pyrimidin-2-yl-9-[2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole

C46H26F6N6 — CID 142502077

IUPAC3-pyrimidin-2-yl-9-[2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole
SMILESFC(F)(F)c1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)c(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)cc2C(F)(F)F)c1
InChIInChI=1S/C46H26F6N6/c47-45(48,49)30-9-5-8-27(22-30)33-25-41(57-37-12-3-1-10-31(37)34-23-28(14-16-39(34)57)43-53-18-6-19-54-43)42(26-36(33)46(50,51)52)58-38-13-4-2-11-32(38)35-24-29(15-17-40(35)58)44-55-20-7-21-56-44/h1-26H
InChIKeyYUPSWMOKSJOCCS-UHFFFAOYSA-N
MW776.74 g/mol
LogP12.50
Rot. Bonds5

About 3-pyrimidin-2-yl-9-[2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole

3-pyrimidin-2-yl-9-[2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole (PubChem CID 142502077) has the molecular formula C46H26F6N6 and a molecular weight of 776.74 g/mol. Its IUPAC name is 3-pyrimidin-2-yl-9-[2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole.

Molecular Properties

Compound Name3-pyrimidin-2-yl-9-[2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole
PubChem CID142502077
Molecular FormulaC46H26F6N6
Molecular Weight776.74 g/mol
Exact Mass776.21
IUPAC Name3-pyrimidin-2-yl-9-[2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole
SMILESFC(F)(F)c1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)c(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)cc2C(F)(F)F)c1
InChIInChI=1S/C46H26F6N6/c47-45(48,49)30-9-5-8-27(22-30)33-25-41(57-37-12-3-1-10-31(37)34-23-28(14-16-39(34)57)43-53-18-6-19-54-43)42(26-36(33)46(50,51)52)58-38-13-4-2-11-32(38)35-24-29(15-17-40(35)58)44-55-20-7-21-56-44/h1-26H
InChIKeyYUPSWMOKSJOCCS-UHFFFAOYSA-N
XLogP12.50
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.74
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-2-yl-9-[2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole?
The IUPAC name of 3-pyrimidin-2-yl-9-[2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole (CID 142502077) is 3-pyrimidin-2-yl-9-[2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole.
What is the SMILES notation for 3-pyrimidin-2-yl-9-[2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole?
The canonical SMILES for 3-pyrimidin-2-yl-9-[2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole is FC(F)(F)c1cccc(-c2cc(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)c(-n3c4ccccc4c4cc(-c5ncccn5)ccc43)cc2C(F)(F)F)c1.
What is the InChIKey of 3-pyrimidin-2-yl-9-[2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole?
The InChIKey is YUPSWMOKSJOCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26F6N6/c47-45(48,49)30-9-5-8-27(22-30)33-25-41(57-37-12-3-1-10-31(37)34-23-28(14-16-39(34)57)43-53-18-6-19-54-43)42(26-36(33)46(50,51)52)58-38-13-4-2-11-32(38)35-24-29(15-17-40(35)58)44-55-20-7-21-56-44/h1-26H.
What are the key properties of 3-pyrimidin-2-yl-9-[2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole?
3-pyrimidin-2-yl-9-[2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole has a molecular weight of 776.74 g/mol, XLogP of 12.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-2-yl-9-[2-(3-pyrimidin-2-ylcarbazol-9-yl)-4-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazole is sourced from PubChem (CID 142502077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).