dimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate

C42H50O4 — CID 11974568

IUPACdimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate
SMILESCCCCc1c(C(=O)OC)c(C(=O)OC)c(CCCC)c2cc3c(CCCC)c4cc5ccccc5cc4c(CCCC)c3cc12
InChIInChI=1S/C42H50O4/c1-7-11-19-29-33-23-27-17-15-16-18-28(27)24-34(33)30(20-12-8-2)36-26-38-32(22-14-10-4)40(42(44)46-6)39(41(43)45-5)31(21-13-9-3)37(38)25-35(29)36/h15-18,23-26H,7-14,19-22H2,1-6H3
InChIKeyILIOCRVQXNPVAA-UHFFFAOYSA-N
MW618.86 g/mol
LogP11.24
Rot. Bonds14

About dimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate

dimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate (PubChem CID 11974568) has the molecular formula C42H50O4 and a molecular weight of 618.86 g/mol. Its IUPAC name is dimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate
PubChem CID11974568
Molecular FormulaC42H50O4
Molecular Weight618.86 g/mol
Exact Mass618.37
IUPAC Namedimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate
SMILESCCCCc1c(C(=O)OC)c(C(=O)OC)c(CCCC)c2cc3c(CCCC)c4cc5ccccc5cc4c(CCCC)c3cc12
InChIInChI=1S/C42H50O4/c1-7-11-19-29-33-23-27-17-15-16-18-28(27)24-34(33)30(20-12-8-2)36-26-38-32(22-14-10-4)40(42(44)46-6)39(41(43)45-5)31(21-13-9-3)37(38)25-35(29)36/h15-18,23-26H,7-14,19-22H2,1-6H3
InChIKeyILIOCRVQXNPVAA-UHFFFAOYSA-N
XLogP11.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.86
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate (CID 11974568) is dimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate is CCCCc1c(C(=O)OC)c(C(=O)OC)c(CCCC)c2cc3c(CCCC)c4cc5ccccc5cc4c(CCCC)c3cc12.
What is the InChIKey of dimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate?
The InChIKey is ILIOCRVQXNPVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50O4/c1-7-11-19-29-33-23-27-17-15-16-18-28(27)24-34(33)30(20-12-8-2)36-26-38-32(22-14-10-4)40(42(44)46-6)39(41(43)45-5)31(21-13-9-3)37(38)25-35(29)36/h15-18,23-26H,7-14,19-22H2,1-6H3.
What are the key properties of dimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate?
dimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate has a molecular weight of 618.86 g/mol, XLogP of 11.24, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,4,6,13-tetrabutylpentacene-2,3-dicarboxylate is sourced from PubChem (CID 11974568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).