2,9-bis(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-1,10-phenanthroline

C42H40N2O2S2 — CID 59294227

IUPAC2,9-bis(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-1,10-phenanthroline
SMILESCOc1c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6cccs6)c5OC)nc4c3n2)cc(C(C)(C)C)cc1-c1cccs1
InChIInChI=1S/C42H40N2O2S2/c1-41(2,3)27-21-29(39(45-7)31(23-27)35-11-9-19-47-35)33-17-15-25-13-14-26-16-18-34(44-38(26)37(25)43-33)30-22-28(42(4,5)6)24-32(40(30)46-8)36-12-10-20-48-36/h9-24H,1-8H3
InChIKeyICOVOKRHDAOKFY-UHFFFAOYSA-N
MW668.93 g/mol
LogP12.19
Rot. Bonds6

About 2,9-bis(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-1,10-phenanthroline

2,9-bis(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-1,10-phenanthroline (PubChem CID 59294227) has the molecular formula C42H40N2O2S2 and a molecular weight of 668.93 g/mol. Its IUPAC name is 2,9-bis(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-1,10-phenanthroline
PubChem CID59294227
Molecular FormulaC42H40N2O2S2
Molecular Weight668.93 g/mol
Exact Mass668.25
IUPAC Name2,9-bis(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-1,10-phenanthroline
SMILESCOc1c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6cccs6)c5OC)nc4c3n2)cc(C(C)(C)C)cc1-c1cccs1
InChIInChI=1S/C42H40N2O2S2/c1-41(2,3)27-21-29(39(45-7)31(23-27)35-11-9-19-47-35)33-17-15-25-13-14-26-16-18-34(44-38(26)37(25)43-33)30-22-28(42(4,5)6)24-32(40(30)46-8)36-12-10-20-48-36/h9-24H,1-8H3
InChIKeyICOVOKRHDAOKFY-UHFFFAOYSA-N
XLogP12.19
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.93
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,9-bis(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 2,9-bis(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-1,10-phenanthroline (CID 59294227) is 2,9-bis(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 2,9-bis(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-1,10-phenanthroline is COc1c(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)cc(-c6cccs6)c5OC)nc4c3n2)cc(C(C)(C)C)cc1-c1cccs1.
What is the InChIKey of 2,9-bis(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-1,10-phenanthroline?
The InChIKey is ICOVOKRHDAOKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O2S2/c1-41(2,3)27-21-29(39(45-7)31(23-27)35-11-9-19-47-35)33-17-15-25-13-14-26-16-18-34(44-38(26)37(25)43-33)30-22-28(42(4,5)6)24-32(40(30)46-8)36-12-10-20-48-36/h9-24H,1-8H3.
What are the key properties of 2,9-bis(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-1,10-phenanthroline?
2,9-bis(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-1,10-phenanthroline has a molecular weight of 668.93 g/mol, XLogP of 12.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(5-tert-butyl-2-methoxy-3-thiophen-2-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 59294227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).