ethyl 2,7-bis(4-hexylthiophen-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylate

C43H44N2O2S2 — CID 102142183

IUPACethyl 2,7-bis(4-hexylthiophen-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylate
SMILESCCCCCCc1csc(-c2ccc3c4ccc(-c5cc(CCCCCC)cs5)cc4c4nc5cc(C(=O)OCC)ccc5nc4c3c2)c1
InChIInChI=1S/C43H44N2O2S2/c1-4-7-9-11-13-28-21-39(48-26-28)30-15-18-33-34-19-16-31(40-22-29(27-49-40)14-12-10-8-5-2)24-36(34)42-41(35(33)23-30)44-37-20-17-32(25-38(37)45-42)43(46)47-6-3/h15-27H,4-14H2,1-3H3
InChIKeyRDTLCALVLXUHJQ-UHFFFAOYSA-N
MW684.97 g/mol
LogP12.97
Rot. Bonds14

About ethyl 2,7-bis(4-hexylthiophen-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylate

ethyl 2,7-bis(4-hexylthiophen-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylate (PubChem CID 102142183) has the molecular formula C43H44N2O2S2 and a molecular weight of 684.97 g/mol. Its IUPAC name is ethyl 2,7-bis(4-hexylthiophen-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylate.

Molecular Properties

Compound Nameethyl 2,7-bis(4-hexylthiophen-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylate
PubChem CID102142183
Molecular FormulaC43H44N2O2S2
Molecular Weight684.97 g/mol
Exact Mass684.28
IUPAC Nameethyl 2,7-bis(4-hexylthiophen-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylate
SMILESCCCCCCc1csc(-c2ccc3c4ccc(-c5cc(CCCCCC)cs5)cc4c4nc5cc(C(=O)OCC)ccc5nc4c3c2)c1
InChIInChI=1S/C43H44N2O2S2/c1-4-7-9-11-13-28-21-39(48-26-28)30-15-18-33-34-19-16-31(40-22-29(27-49-40)14-12-10-8-5-2)24-36(34)42-41(35(33)23-30)44-37-20-17-32(25-38(37)45-42)43(46)47-6-3/h15-27H,4-14H2,1-3H3
InChIKeyRDTLCALVLXUHJQ-UHFFFAOYSA-N
XLogP12.97
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.97
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 ethyl 2,7-bis(4-hexylthiophen-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylate?
The IUPAC name of ethyl 2,7-bis(4-hexylthiophen-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylate (CID 102142183) is ethyl 2,7-bis(4-hexylthiophen-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylate.
What is the SMILES notation for ethyl 2,7-bis(4-hexylthiophen-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylate?
The canonical SMILES for ethyl 2,7-bis(4-hexylthiophen-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylate is CCCCCCc1csc(-c2ccc3c4ccc(-c5cc(CCCCCC)cs5)cc4c4nc5cc(C(=O)OCC)ccc5nc4c3c2)c1.
What is the InChIKey of ethyl 2,7-bis(4-hexylthiophen-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylate?
The InChIKey is RDTLCALVLXUHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N2O2S2/c1-4-7-9-11-13-28-21-39(48-26-28)30-15-18-33-34-19-16-31(40-22-29(27-49-40)14-12-10-8-5-2)24-36(34)42-41(35(33)23-30)44-37-20-17-32(25-38(37)45-42)43(46)47-6-3/h15-27H,4-14H2,1-3H3.
What are the key properties of ethyl 2,7-bis(4-hexylthiophen-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylate?
ethyl 2,7-bis(4-hexylthiophen-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylate has a molecular weight of 684.97 g/mol, XLogP of 12.97, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,7-bis(4-hexylthiophen-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylate is sourced from PubChem (CID 102142183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).