3-O-(2-methylpropyl) 9-O-propan-2-yl 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate

C43H32F6O4 — CID 89494812

IUPAC3-O-(2-methylpropyl) 9-O-propan-2-yl 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate
SMILESCC(C)COC(=O)c1ccc2c3ccc(-c4ccc(C(F)(F)F)cc4)c4c(C(=O)OC(C)C)ccc(c5ccc(-c6ccc(C(F)(F)F)cc6)c1c52)c43
InChIInChI=1S/C43H32F6O4/c1-22(2)21-52-40(50)34-19-17-32-31-16-14-29(25-7-11-27(12-8-25)43(47,48)49)37-35(41(51)53-23(3)4)20-18-33(39(31)37)30-15-13-28(36(34)38(30)32)24-5-9-26(10-6-24)42(44,45)46/h5-20,22-23H,21H2,1-4H3
InChIKeyVCWBCLYHUGOGGW-UHFFFAOYSA-N
MW726.71 g/mol
LogP12.49
Rot. Bonds7

About 3-O-(2-methylpropyl) 9-O-propan-2-yl 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate

3-O-(2-methylpropyl) 9-O-propan-2-yl 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate (PubChem CID 89494812) has the molecular formula C43H32F6O4 and a molecular weight of 726.71 g/mol. Its IUPAC name is 3-O-(2-methylpropyl) 9-O-propan-2-yl 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-methylpropyl) 9-O-propan-2-yl 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate
PubChem CID89494812
Molecular FormulaC43H32F6O4
Molecular Weight726.71 g/mol
Exact Mass726.22
IUPAC Name3-O-(2-methylpropyl) 9-O-propan-2-yl 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate
SMILESCC(C)COC(=O)c1ccc2c3ccc(-c4ccc(C(F)(F)F)cc4)c4c(C(=O)OC(C)C)ccc(c5ccc(-c6ccc(C(F)(F)F)cc6)c1c52)c43
InChIInChI=1S/C43H32F6O4/c1-22(2)21-52-40(50)34-19-17-32-31-16-14-29(25-7-11-27(12-8-25)43(47,48)49)37-35(41(51)53-23(3)4)20-18-33(39(31)37)30-15-13-28(36(34)38(30)32)24-5-9-26(10-6-24)42(44,45)46/h5-20,22-23H,21H2,1-4H3
InChIKeyVCWBCLYHUGOGGW-UHFFFAOYSA-N
XLogP12.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.71
LogP ≤ 512.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-(2-methylpropyl) 9-O-propan-2-yl 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate?
The IUPAC name of 3-O-(2-methylpropyl) 9-O-propan-2-yl 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate (CID 89494812) is 3-O-(2-methylpropyl) 9-O-propan-2-yl 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate.
What is the SMILES notation for 3-O-(2-methylpropyl) 9-O-propan-2-yl 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate?
The canonical SMILES for 3-O-(2-methylpropyl) 9-O-propan-2-yl 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate is CC(C)COC(=O)c1ccc2c3ccc(-c4ccc(C(F)(F)F)cc4)c4c(C(=O)OC(C)C)ccc(c5ccc(-c6ccc(C(F)(F)F)cc6)c1c52)c43.
What is the InChIKey of 3-O-(2-methylpropyl) 9-O-propan-2-yl 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate?
The InChIKey is VCWBCLYHUGOGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32F6O4/c1-22(2)21-52-40(50)34-19-17-32-31-16-14-29(25-7-11-27(12-8-25)43(47,48)49)37-35(41(51)53-23(3)4)20-18-33(39(31)37)30-15-13-28(36(34)38(30)32)24-5-9-26(10-6-24)42(44,45)46/h5-20,22-23H,21H2,1-4H3.
What are the key properties of 3-O-(2-methylpropyl) 9-O-propan-2-yl 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate?
3-O-(2-methylpropyl) 9-O-propan-2-yl 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate has a molecular weight of 726.71 g/mol, XLogP of 12.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-methylpropyl) 9-O-propan-2-yl 4,10-bis[4-(trifluoromethyl)phenyl]perylene-3,9-dicarboxylate is sourced from PubChem (CID 89494812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).