2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]-1,10-phenanthroline

C27H20N4 — CID 139174668

IUPAC2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]-1,10-phenanthroline
SMILESCC(C)(c1ccc2ccc3cccnc3c2n1)c1ccc2ccc3cccnc3c2n1
InChIInChI=1S/C27H20N4/c1-27(2,21-13-11-19-9-7-17-5-3-15-28-23(17)25(19)30-21)22-14-12-20-10-8-18-6-4-16-29-24(18)26(20)31-22/h3-16H,1-2H3
InChIKeyCDZBGDBQKBGSJS-UHFFFAOYSA-N
MW400.49 g/mol
LogP6.21
Rot. Bonds2

About 2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]-1,10-phenanthroline

2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]-1,10-phenanthroline (PubChem CID 139174668) has the molecular formula C27H20N4 and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]-1,10-phenanthroline
PubChem CID139174668
Molecular FormulaC27H20N4
Molecular Weight400.49 g/mol
Exact Mass400.17
IUPAC Name2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]-1,10-phenanthroline
SMILESCC(C)(c1ccc2ccc3cccnc3c2n1)c1ccc2ccc3cccnc3c2n1
InChIInChI=1S/C27H20N4/c1-27(2,21-13-11-19-9-7-17-5-3-15-28-23(17)25(19)30-21)22-14-12-20-10-8-18-6-4-16-29-24(18)26(20)31-22/h3-16H,1-2H3
InChIKeyCDZBGDBQKBGSJS-UHFFFAOYSA-N
XLogP6.21
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 56.21
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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Related Compounds

2-(2-methoxy-3,3-dimethylbutan-2-yl)-1,10-phenanthroline
CID 12994070
copper(1+);2-(trifluoromethyl)-1,10-phenanthroline
CID 175971875
europium;1,10-phenanthroline
CID 20606755
1,10-phenanthroline;samarium
CID 174616745
iridium(3+);1,10-phenanthroline
CID 175702049
osmium;tris(1,10-phenanthroline)
CID 14251798
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
CID 58385596
CID 58385596
bis(1,10-phenanthroline);ruthenium
CID 15001085
lead(2+);bis(1,10-phenanthroline);dinitrate
CID 139206065
1,1-bis(1,10-phenanthrolin-2-yl)pentan-1-ol
CID 139174658
diiodo(dimethyl)stannane;1,10-phenanthroline
CID 4611650

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]-1,10-phenanthroline?
The IUPAC name of 2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]-1,10-phenanthroline (CID 139174668) is 2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]-1,10-phenanthroline is CC(C)(c1ccc2ccc3cccnc3c2n1)c1ccc2ccc3cccnc3c2n1.
What is the InChIKey of 2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]-1,10-phenanthroline?
The InChIKey is CDZBGDBQKBGSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4/c1-27(2,21-13-11-19-9-7-17-5-3-15-28-23(17)25(19)30-21)22-14-12-20-10-8-18-6-4-16-29-24(18)26(20)31-22/h3-16H,1-2H3.
What are the key properties of 2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]-1,10-phenanthroline?
2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]-1,10-phenanthroline has a molecular weight of 400.49 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,10-phenanthrolin-2-yl)propan-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 139174668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).