2-(9,9-dimethylxanthen-1-yl)-1,10-phenanthroline

C27H20N2O — CID 166908205

IUPAC2-(9,9-dimethylxanthen-1-yl)-1,10-phenanthroline
SMILESCC1(C)c2ccccc2Oc2cccc(-c3ccc4ccc5cccnc5c4n3)c21
InChIInChI=1S/C27H20N2O/c1-27(2)20-9-3-4-10-22(20)30-23-11-5-8-19(24(23)27)21-15-14-18-13-12-17-7-6-16-28-25(17)26(18)29-21/h3-16H,1-2H3
InChIKeyPXXKTZUSBZFIPB-UHFFFAOYSA-N
MW388.47 g/mol
LogP6.88
Rot. Bonds1

About 2-(9,9-dimethylxanthen-1-yl)-1,10-phenanthroline

2-(9,9-dimethylxanthen-1-yl)-1,10-phenanthroline (PubChem CID 166908205) has the molecular formula C27H20N2O and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-(9,9-dimethylxanthen-1-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(9,9-dimethylxanthen-1-yl)-1,10-phenanthroline
PubChem CID166908205
Molecular FormulaC27H20N2O
Molecular Weight388.47 g/mol
Exact Mass388.16
IUPAC Name2-(9,9-dimethylxanthen-1-yl)-1,10-phenanthroline
SMILESCC1(C)c2ccccc2Oc2cccc(-c3ccc4ccc5cccnc5c4n3)c21
InChIInChI=1S/C27H20N2O/c1-27(2)20-9-3-4-10-22(20)30-23-11-5-8-19(24(23)27)21-15-14-18-13-12-17-7-6-16-28-25(17)26(18)29-21/h3-16H,1-2H3
InChIKeyPXXKTZUSBZFIPB-UHFFFAOYSA-N
XLogP6.88
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-1,10-phenanthroline
CID 138573749
2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-1,10-phenanthroline
CID 138573838
4-[3-(9,9-dimethylxanthen-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile
CID 163426407
1-(9,9-dimethylfluoren-1-yl)-9,9-dimethylxanthene
CID 177127970
2-[3-(9,9-diphenylxanthen-4-yl)phenyl]-1,10-phenanthroline
CID 166914697
2-[9,9-diphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-1-yl]-1,10-phenanthroline
CID 142453578
9,9-dimethyl-1-spiro[benzo[a]fluorene-11,9'-fluorene]-1'-ylxanthene
CID 170019541
2-[3-(9,9-dimethylxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 166908479
2-naphthalen-1-yl-9-quinolin-8-yl-1,10-phenanthroline
CID 134167279
2-(9,9-dimethylxanthen-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 163752152
2-[4-[1-[3-[(Z)-prop-1-enyl]spiro[chromene-4,9'-fluorene]-2-yl]ethenyl]phenyl]-1,10-phenanthroline
CID 166710623
2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 145221325

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylxanthen-1-yl)-1,10-phenanthroline?
The IUPAC name of 2-(9,9-dimethylxanthen-1-yl)-1,10-phenanthroline (CID 166908205) is 2-(9,9-dimethylxanthen-1-yl)-1,10-phenanthroline.
What is the SMILES notation for 2-(9,9-dimethylxanthen-1-yl)-1,10-phenanthroline?
The canonical SMILES for 2-(9,9-dimethylxanthen-1-yl)-1,10-phenanthroline is CC1(C)c2ccccc2Oc2cccc(-c3ccc4ccc5cccnc5c4n3)c21.
What is the InChIKey of 2-(9,9-dimethylxanthen-1-yl)-1,10-phenanthroline?
The InChIKey is PXXKTZUSBZFIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O/c1-27(2)20-9-3-4-10-22(20)30-23-11-5-8-19(24(23)27)21-15-14-18-13-12-17-7-6-16-28-25(17)26(18)29-21/h3-16H,1-2H3.
What are the key properties of 2-(9,9-dimethylxanthen-1-yl)-1,10-phenanthroline?
2-(9,9-dimethylxanthen-1-yl)-1,10-phenanthroline has a molecular weight of 388.47 g/mol, XLogP of 6.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylxanthen-1-yl)-1,10-phenanthroline is sourced from PubChem (CID 166908205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).