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

C56H56F4O4 — CID 118459042

IUPACbis[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] perylene-3,9-dicarboxylate
SMILESCCCCCC1CCC(c2cc(F)c(OC(=O)c3ccc4c5cccc6c(C(=O)Oc7c(F)cc(C8CCC(CCCCC)CC8)cc7F)ccc(c7cccc3c74)c65)c(F)c2)CC1
InChIInChI=1S/C56H56F4O4/c1-3-5-7-11-33-17-21-35(22-18-33)37-29-47(57)53(48(58)30-37)63-55(61)45-27-25-43-40-14-10-16-42-46(28-26-44(52(40)42)39-13-9-15-41(45)51(39)43)56(62)64-54-49(59)31-38(32-50(54)60)36-23-19-34(20-24-36)12-8-6-4-2/h9-10,13-16,25-36H,3-8,11-12,17-24H2,1-2H3
InChIKeyNLQSBJHHUROJCR-UHFFFAOYSA-N
MW869.05 g/mol
LogP16.44
Rot. Bonds14

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

bis[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] perylene-3,9-dicarboxylate (PubChem CID 118459042) has the molecular formula C56H56F4O4 and a molecular weight of 869.05 g/mol. Its IUPAC name is bis[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] perylene-3,9-dicarboxylate.

Molecular Properties

Compound Namebis[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] perylene-3,9-dicarboxylate
PubChem CID118459042
Molecular FormulaC56H56F4O4
Molecular Weight869.05 g/mol
Exact Mass868.41
IUPAC Namebis[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] perylene-3,9-dicarboxylate
SMILESCCCCCC1CCC(c2cc(F)c(OC(=O)c3ccc4c5cccc6c(C(=O)Oc7c(F)cc(C8CCC(CCCCC)CC8)cc7F)ccc(c7cccc3c74)c65)c(F)c2)CC1
InChIInChI=1S/C56H56F4O4/c1-3-5-7-11-33-17-21-35(22-18-33)37-29-47(57)53(48(58)30-37)63-55(61)45-27-25-43-40-14-10-16-42-46(28-26-44(52(40)42)39-13-9-15-41(45)51(39)43)56(62)64-54-49(59)31-38(32-50(54)60)36-23-19-34(20-24-36)12-8-6-4-2/h9-10,13-16,25-36H,3-8,11-12,17-24H2,1-2H3
InChIKeyNLQSBJHHUROJCR-UHFFFAOYSA-N
XLogP16.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.05
LogP ≤ 516.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentylcyclohexyl)phenyl] perylene-3,9-dicarboxylate?
The IUPAC name of bis[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] perylene-3,9-dicarboxylate (CID 118459042) is bis[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] perylene-3,9-dicarboxylate.
What is the SMILES notation for bis[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] perylene-3,9-dicarboxylate?
The canonical SMILES for bis[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] perylene-3,9-dicarboxylate is CCCCCC1CCC(c2cc(F)c(OC(=O)c3ccc4c5cccc6c(C(=O)Oc7c(F)cc(C8CCC(CCCCC)CC8)cc7F)ccc(c7cccc3c74)c65)c(F)c2)CC1.
What is the InChIKey of bis[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] perylene-3,9-dicarboxylate?
The InChIKey is NLQSBJHHUROJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56F4O4/c1-3-5-7-11-33-17-21-35(22-18-33)37-29-47(57)53(48(58)30-37)63-55(61)45-27-25-43-40-14-10-16-42-46(28-26-44(52(40)42)39-13-9-15-41(45)51(39)43)56(62)64-54-49(59)31-38(32-50(54)60)36-23-19-34(20-24-36)12-8-6-4-2/h9-10,13-16,25-36H,3-8,11-12,17-24H2,1-2H3.
What are the key properties of bis[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] perylene-3,9-dicarboxylate?
bis[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] perylene-3,9-dicarboxylate has a molecular weight of 869.05 g/mol, XLogP of 16.44, 14 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-pentylcyclohexyl)phenyl] perylene-3,9-dicarboxylate is sourced from PubChem (CID 118459042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).