2,9-bis(3,5-ditert-butyl-4-methoxyphenyl)-1,10-phenanthroline

C42H52N2O2 — CID 101431943

IUPAC2,9-bis(3,5-ditert-butyl-4-methoxyphenyl)-1,10-phenanthroline
SMILESCOc1c(C(C)(C)C)cc(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)c(OC)c(C(C)(C)C)c5)nc4c3n2)cc1C(C)(C)C
InChIInChI=1S/C42H52N2O2/c1-39(2,3)29-21-27(22-30(37(29)45-13)40(4,5)6)33-19-17-25-15-16-26-18-20-34(44-36(26)35(25)43-33)28-23-31(41(7,8)9)38(46-14)32(24-28)42(10,11)12/h15-24H,1-14H3
InChIKeyXYOUZEDTUOJHQP-UHFFFAOYSA-N
MW616.89 g/mol
LogP11.32
Rot. Bonds4

About 2,9-bis(3,5-ditert-butyl-4-methoxyphenyl)-1,10-phenanthroline

2,9-bis(3,5-ditert-butyl-4-methoxyphenyl)-1,10-phenanthroline (PubChem CID 101431943) has the molecular formula C42H52N2O2 and a molecular weight of 616.89 g/mol. Its IUPAC name is 2,9-bis(3,5-ditert-butyl-4-methoxyphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis(3,5-ditert-butyl-4-methoxyphenyl)-1,10-phenanthroline
PubChem CID101431943
Molecular FormulaC42H52N2O2
Molecular Weight616.89 g/mol
Exact Mass616.40
IUPAC Name2,9-bis(3,5-ditert-butyl-4-methoxyphenyl)-1,10-phenanthroline
SMILESCOc1c(C(C)(C)C)cc(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)c(OC)c(C(C)(C)C)c5)nc4c3n2)cc1C(C)(C)C
InChIInChI=1S/C42H52N2O2/c1-39(2,3)29-21-27(22-30(37(29)45-13)40(4,5)6)33-19-17-25-15-16-26-18-20-34(44-36(26)35(25)43-33)28-23-31(41(7,8)9)38(46-14)32(24-28)42(10,11)12/h15-24H,1-14H3
InChIKeyXYOUZEDTUOJHQP-UHFFFAOYSA-N
XLogP11.32
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.89
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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(3,5-ditert-butyl-4-methoxyphenyl)-1,10-phenanthroline?
The IUPAC name of 2,9-bis(3,5-ditert-butyl-4-methoxyphenyl)-1,10-phenanthroline (CID 101431943) is 2,9-bis(3,5-ditert-butyl-4-methoxyphenyl)-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis(3,5-ditert-butyl-4-methoxyphenyl)-1,10-phenanthroline?
The canonical SMILES for 2,9-bis(3,5-ditert-butyl-4-methoxyphenyl)-1,10-phenanthroline is COc1c(C(C)(C)C)cc(-c2ccc3ccc4ccc(-c5cc(C(C)(C)C)c(OC)c(C(C)(C)C)c5)nc4c3n2)cc1C(C)(C)C.
What is the InChIKey of 2,9-bis(3,5-ditert-butyl-4-methoxyphenyl)-1,10-phenanthroline?
The InChIKey is XYOUZEDTUOJHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N2O2/c1-39(2,3)29-21-27(22-30(37(29)45-13)40(4,5)6)33-19-17-25-15-16-26-18-20-34(44-36(26)35(25)43-33)28-23-31(41(7,8)9)38(46-14)32(24-28)42(10,11)12/h15-24H,1-14H3.
What are the key properties of 2,9-bis(3,5-ditert-butyl-4-methoxyphenyl)-1,10-phenanthroline?
2,9-bis(3,5-ditert-butyl-4-methoxyphenyl)-1,10-phenanthroline has a molecular weight of 616.89 g/mol, XLogP of 11.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(3,5-ditert-butyl-4-methoxyphenyl)-1,10-phenanthroline is sourced from PubChem (CID 101431943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).