9-chloro-2-(2-methylpropan-2-yl)-4-phenyl-1,10-phenanthroline

C22H18ClN2+ — CID 172729714

IUPAC9-chloro-2-(2-methylpropan-2-yl)-4-phenyl-1,10-phenanthroline
SMILES[CH2+]C(C)(C)c1cc(-c2ccccc2)c2ccc3ccc(Cl)nc3c2n1
InChIInChI=1S/C22H18ClN2/c1-22(2,3)18-13-17(14-7-5-4-6-8-14)16-11-9-15-10-12-19(23)25-20(15)21(16)24-18/h4-13H,1H2,2-3H3/q+1
InChIKeyHPYXSQWDQCEPOV-UHFFFAOYSA-N
MW345.85 g/mol
LogP6.22
Rot. Bonds2

About 9-chloro-2-(2-methylpropan-2-yl)-4-phenyl-1,10-phenanthroline

9-chloro-2-(2-methylpropan-2-yl)-4-phenyl-1,10-phenanthroline (PubChem CID 172729714) has the molecular formula C22H18ClN2+ and a molecular weight of 345.85 g/mol. Its IUPAC name is 9-chloro-2-(2-methylpropan-2-yl)-4-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name9-chloro-2-(2-methylpropan-2-yl)-4-phenyl-1,10-phenanthroline
PubChem CID172729714
Molecular FormulaC22H18ClN2+
Molecular Weight345.85 g/mol
Exact Mass345.12
IUPAC Name9-chloro-2-(2-methylpropan-2-yl)-4-phenyl-1,10-phenanthroline
SMILES[CH2+]C(C)(C)c1cc(-c2ccccc2)c2ccc3ccc(Cl)nc3c2n1
InChIInChI=1S/C22H18ClN2/c1-22(2,3)18-13-17(14-7-5-4-6-8-14)16-11-9-15-10-12-19(23)25-20(15)21(16)24-18/h4-13H,1H2,2-3H3/q+1
InChIKeyHPYXSQWDQCEPOV-UHFFFAOYSA-N
XLogP6.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.85
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,9-ditert-butyl-4-[3-(2,3,4,5-tetraphenylphenyl)phenyl]-1,10-phenanthroline
CID 171419215
9-[4-(7,9-diphenyl-1,10-phenanthrolin-2-yl)phenyl]-2,4-diphenyl-1,10-phenanthroline
CID 59736484
2,9-bis[2-(2,8-dimethylnaphthalen-1-yl)propan-2-yl]-4,7-diphenyl-1,10-phenanthroline
CID 22971987
2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 11375703
4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline
CID 70909450
2,9-ditert-butyl-4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-1,10-phenanthroline
CID 171419045
2,9-ditert-butyl-4-(3-perylen-3-ylphenyl)-1,10-phenanthroline
CID 171419175
2-tert-butyl-4-phenyl-8-[3-[3-(3-phenylquinoxalin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 168853176
2,9-diphenyl-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 168818398
8-bromo-2-chloro-4-phenylquinoline
CID 43322933
2,9-dimethyl-5-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,10-phenanthroline
CID 171419180

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-(2-methylpropan-2-yl)-4-phenyl-1,10-phenanthroline?
The IUPAC name of 9-chloro-2-(2-methylpropan-2-yl)-4-phenyl-1,10-phenanthroline (CID 172729714) is 9-chloro-2-(2-methylpropan-2-yl)-4-phenyl-1,10-phenanthroline.
What is the SMILES notation for 9-chloro-2-(2-methylpropan-2-yl)-4-phenyl-1,10-phenanthroline?
The canonical SMILES for 9-chloro-2-(2-methylpropan-2-yl)-4-phenyl-1,10-phenanthroline is [CH2+]C(C)(C)c1cc(-c2ccccc2)c2ccc3ccc(Cl)nc3c2n1.
What is the InChIKey of 9-chloro-2-(2-methylpropan-2-yl)-4-phenyl-1,10-phenanthroline?
The InChIKey is HPYXSQWDQCEPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN2/c1-22(2,3)18-13-17(14-7-5-4-6-8-14)16-11-9-15-10-12-19(23)25-20(15)21(16)24-18/h4-13H,1H2,2-3H3/q+1.
What are the key properties of 9-chloro-2-(2-methylpropan-2-yl)-4-phenyl-1,10-phenanthroline?
9-chloro-2-(2-methylpropan-2-yl)-4-phenyl-1,10-phenanthroline has a molecular weight of 345.85 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-(2-methylpropan-2-yl)-4-phenyl-1,10-phenanthroline is sourced from PubChem (CID 172729714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).