9-phenyl-3-[9-[4-[4-(trifluoromethyl)phenyl]quinazolin-2-yl]dibenzofuran-2-yl]carbazole

C45H26F3N3O — CID 134594884

IUPAC9-phenyl-3-[9-[4-[4-(trifluoromethyl)phenyl]quinazolin-2-yl]dibenzofuran-2-yl]carbazole
SMILESFC(F)(F)c1ccc(-c2nc(-c3cccc4oc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c34)nc3ccccc23)cc1
InChIInChI=1S/C45H26F3N3O/c46-45(47,48)30-21-17-27(18-22-30)43-33-12-4-6-14-37(33)49-44(50-43)34-13-8-16-41-42(34)36-26-29(20-24-40(36)52-41)28-19-23-39-35(25-28)32-11-5-7-15-38(32)51(39)31-9-2-1-3-10-31/h1-26H
InChIKeyBHRVEAFIQSPGTB-UHFFFAOYSA-N
MW681.72 g/mol
LogP12.65
Rot. Bonds4

About 9-phenyl-3-[9-[4-[4-(trifluoromethyl)phenyl]quinazolin-2-yl]dibenzofuran-2-yl]carbazole

9-phenyl-3-[9-[4-[4-(trifluoromethyl)phenyl]quinazolin-2-yl]dibenzofuran-2-yl]carbazole (PubChem CID 134594884) has the molecular formula C45H26F3N3O and a molecular weight of 681.72 g/mol. Its IUPAC name is 9-phenyl-3-[9-[4-[4-(trifluoromethyl)phenyl]quinazolin-2-yl]dibenzofuran-2-yl]carbazole.

Molecular Properties

Compound Name9-phenyl-3-[9-[4-[4-(trifluoromethyl)phenyl]quinazolin-2-yl]dibenzofuran-2-yl]carbazole
PubChem CID134594884
Molecular FormulaC45H26F3N3O
Molecular Weight681.72 g/mol
Exact Mass681.20
IUPAC Name9-phenyl-3-[9-[4-[4-(trifluoromethyl)phenyl]quinazolin-2-yl]dibenzofuran-2-yl]carbazole
SMILESFC(F)(F)c1ccc(-c2nc(-c3cccc4oc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c34)nc3ccccc23)cc1
InChIInChI=1S/C45H26F3N3O/c46-45(47,48)30-21-17-27(18-22-30)43-33-12-4-6-14-37(33)49-44(50-43)34-13-8-16-41-42(34)36-26-29(20-24-40(36)52-41)28-19-23-39-35(25-28)32-11-5-7-15-38(32)51(39)31-9-2-1-3-10-31/h1-26H
InChIKeyBHRVEAFIQSPGTB-UHFFFAOYSA-N
XLogP12.65
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.72
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-3-[9-[4-[4-(trifluoromethyl)phenyl]quinazolin-2-yl]dibenzofuran-2-yl]carbazole?
The IUPAC name of 9-phenyl-3-[9-[4-[4-(trifluoromethyl)phenyl]quinazolin-2-yl]dibenzofuran-2-yl]carbazole (CID 134594884) is 9-phenyl-3-[9-[4-[4-(trifluoromethyl)phenyl]quinazolin-2-yl]dibenzofuran-2-yl]carbazole.
What is the SMILES notation for 9-phenyl-3-[9-[4-[4-(trifluoromethyl)phenyl]quinazolin-2-yl]dibenzofuran-2-yl]carbazole?
The canonical SMILES for 9-phenyl-3-[9-[4-[4-(trifluoromethyl)phenyl]quinazolin-2-yl]dibenzofuran-2-yl]carbazole is FC(F)(F)c1ccc(-c2nc(-c3cccc4oc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c34)nc3ccccc23)cc1.
What is the InChIKey of 9-phenyl-3-[9-[4-[4-(trifluoromethyl)phenyl]quinazolin-2-yl]dibenzofuran-2-yl]carbazole?
The InChIKey is BHRVEAFIQSPGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26F3N3O/c46-45(47,48)30-21-17-27(18-22-30)43-33-12-4-6-14-37(33)49-44(50-43)34-13-8-16-41-42(34)36-26-29(20-24-40(36)52-41)28-19-23-39-35(25-28)32-11-5-7-15-38(32)51(39)31-9-2-1-3-10-31/h1-26H.
What are the key properties of 9-phenyl-3-[9-[4-[4-(trifluoromethyl)phenyl]quinazolin-2-yl]dibenzofuran-2-yl]carbazole?
9-phenyl-3-[9-[4-[4-(trifluoromethyl)phenyl]quinazolin-2-yl]dibenzofuran-2-yl]carbazole has a molecular weight of 681.72 g/mol, XLogP of 12.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-3-[9-[4-[4-(trifluoromethyl)phenyl]quinazolin-2-yl]dibenzofuran-2-yl]carbazole is sourced from PubChem (CID 134594884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).