2-(1,10-phenanthrolin-2-yloxy)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine

C42H30N4O — CID 166442527

IUPAC2-(1,10-phenanthrolin-2-yloxy)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccccc3)c2Oc2ccc3ccc4cccnc4c3n2)cc1
InChIInChI=1S/C42H30N4O/c1-5-16-33(17-6-1)45(34-18-7-2-8-19-34)37-24-13-25-38(46(35-20-9-3-10-21-35)36-22-11-4-12-23-36)42(37)47-39-29-28-32-27-26-31-15-14-30-43-40(31)41(32)44-39/h1-30H
InChIKeySZIMJGPASWXZDO-UHFFFAOYSA-N
MW606.73 g/mol
LogP11.51
Rot. Bonds8

About 2-(1,10-phenanthrolin-2-yloxy)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine

2-(1,10-phenanthrolin-2-yloxy)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine (PubChem CID 166442527) has the molecular formula C42H30N4O and a molecular weight of 606.73 g/mol. Its IUPAC name is 2-(1,10-phenanthrolin-2-yloxy)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name2-(1,10-phenanthrolin-2-yloxy)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
PubChem CID166442527
Molecular FormulaC42H30N4O
Molecular Weight606.73 g/mol
Exact Mass606.24
IUPAC Name2-(1,10-phenanthrolin-2-yloxy)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccccc3)c2Oc2ccc3ccc4cccnc4c3n2)cc1
InChIInChI=1S/C42H30N4O/c1-5-16-33(17-6-1)45(34-18-7-2-8-19-34)37-24-13-25-38(46(35-20-9-3-10-21-35)36-22-11-4-12-23-36)42(37)47-39-29-28-32-27-26-31-15-14-30-43-40(31)41(32)44-39/h1-30H
InChIKeySZIMJGPASWXZDO-UHFFFAOYSA-N
XLogP11.51
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1,10-phenanthrolin-2-yloxy)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?
The IUPAC name of 2-(1,10-phenanthrolin-2-yloxy)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine (CID 166442527) is 2-(1,10-phenanthrolin-2-yloxy)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine.
What is the SMILES notation for 2-(1,10-phenanthrolin-2-yloxy)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?
The canonical SMILES for 2-(1,10-phenanthrolin-2-yloxy)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine is c1ccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccccc3)c2Oc2ccc3ccc4cccnc4c3n2)cc1.
What is the InChIKey of 2-(1,10-phenanthrolin-2-yloxy)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?
The InChIKey is SZIMJGPASWXZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4O/c1-5-16-33(17-6-1)45(34-18-7-2-8-19-34)37-24-13-25-38(46(35-20-9-3-10-21-35)36-22-11-4-12-23-36)42(37)47-39-29-28-32-27-26-31-15-14-30-43-40(31)41(32)44-39/h1-30H.
What are the key properties of 2-(1,10-phenanthrolin-2-yloxy)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?
2-(1,10-phenanthrolin-2-yloxy)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine has a molecular weight of 606.73 g/mol, XLogP of 11.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,10-phenanthrolin-2-yloxy)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine is sourced from PubChem (CID 166442527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).