bis[2,6-difluoro-4-(4-methylcyclohexyl)phenyl] perylene-3,9-dicarboxylate

C48H40F4O4 — CID 138651009

IUPACbis[2,6-difluoro-4-(4-methylcyclohexyl)phenyl] perylene-3,9-dicarboxylate
SMILESCC1CCC(c2cc(F)c(OC(=O)c3ccc4c5cccc6c(C(=O)Oc7c(F)cc(C8CCC(C)CC8)cc7F)ccc(c7cccc3c74)c65)c(F)c2)CC1
InChIInChI=1S/C48H40F4O4/c1-25-9-13-27(14-10-25)29-21-39(49)45(40(50)22-29)55-47(53)37-19-17-35-32-6-4-8-34-38(20-18-36(44(32)34)31-5-3-7-33(37)43(31)35)48(54)56-46-41(51)23-30(24-42(46)52)28-15-11-26(2)12-16-28/h3-8,17-28H,9-16H2,1-2H3
InChIKeyVHBCZBMDRHQQHQ-UHFFFAOYSA-N
MW756.84 g/mol
LogP13.32
Rot. Bonds6

About bis[2,6-difluoro-4-(4-methylcyclohexyl)phenyl] perylene-3,9-dicarboxylate

bis[2,6-difluoro-4-(4-methylcyclohexyl)phenyl] perylene-3,9-dicarboxylate (PubChem CID 138651009) has the molecular formula C48H40F4O4 and a molecular weight of 756.84 g/mol. Its IUPAC name is bis[2,6-difluoro-4-(4-methylcyclohexyl)phenyl] perylene-3,9-dicarboxylate.

Molecular Properties

Compound Namebis[2,6-difluoro-4-(4-methylcyclohexyl)phenyl] perylene-3,9-dicarboxylate
PubChem CID138651009
Molecular FormulaC48H40F4O4
Molecular Weight756.84 g/mol
Exact Mass756.29
IUPAC Namebis[2,6-difluoro-4-(4-methylcyclohexyl)phenyl] perylene-3,9-dicarboxylate
SMILESCC1CCC(c2cc(F)c(OC(=O)c3ccc4c5cccc6c(C(=O)Oc7c(F)cc(C8CCC(C)CC8)cc7F)ccc(c7cccc3c74)c65)c(F)c2)CC1
InChIInChI=1S/C48H40F4O4/c1-25-9-13-27(14-10-25)29-21-39(49)45(40(50)22-29)55-47(53)37-19-17-35-32-6-4-8-34-38(20-18-36(44(32)34)31-5-3-7-33(37)43(31)35)48(54)56-46-41(51)23-30(24-42(46)52)28-15-11-26(2)12-16-28/h3-8,17-28H,9-16H2,1-2H3
InChIKeyVHBCZBMDRHQQHQ-UHFFFAOYSA-N
XLogP13.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.84
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'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 bis[2,6-difluoro-4-(4-methylcyclohexyl)phenyl] perylene-3,9-dicarboxylate?
The IUPAC name of bis[2,6-difluoro-4-(4-methylcyclohexyl)phenyl] perylene-3,9-dicarboxylate (CID 138651009) is bis[2,6-difluoro-4-(4-methylcyclohexyl)phenyl] perylene-3,9-dicarboxylate.
What is the SMILES notation for bis[2,6-difluoro-4-(4-methylcyclohexyl)phenyl] perylene-3,9-dicarboxylate?
The canonical SMILES for bis[2,6-difluoro-4-(4-methylcyclohexyl)phenyl] perylene-3,9-dicarboxylate is CC1CCC(c2cc(F)c(OC(=O)c3ccc4c5cccc6c(C(=O)Oc7c(F)cc(C8CCC(C)CC8)cc7F)ccc(c7cccc3c74)c65)c(F)c2)CC1.
What is the InChIKey of bis[2,6-difluoro-4-(4-methylcyclohexyl)phenyl] perylene-3,9-dicarboxylate?
The InChIKey is VHBCZBMDRHQQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40F4O4/c1-25-9-13-27(14-10-25)29-21-39(49)45(40(50)22-29)55-47(53)37-19-17-35-32-6-4-8-34-38(20-18-36(44(32)34)31-5-3-7-33(37)43(31)35)48(54)56-46-41(51)23-30(24-42(46)52)28-15-11-26(2)12-16-28/h3-8,17-28H,9-16H2,1-2H3.
What are the key properties of bis[2,6-difluoro-4-(4-methylcyclohexyl)phenyl] perylene-3,9-dicarboxylate?
bis[2,6-difluoro-4-(4-methylcyclohexyl)phenyl] perylene-3,9-dicarboxylate has a molecular weight of 756.84 g/mol, XLogP of 13.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,6-difluoro-4-(4-methylcyclohexyl)phenyl] perylene-3,9-dicarboxylate is sourced from PubChem (CID 138651009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).