2-[3-(9,9-dimethylxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline

C39H28N2O — CID 166908479

IUPAC2-[3-(9,9-dimethylxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline
SMILESCC1(C)c2ccccc2Oc2cc(-c3cccc(-c4ccc5ccc6ccc(-c7ccccc7)nc6c5n4)c3)ccc21
InChIInChI=1S/C39H28N2O/c1-39(2)31-13-6-7-14-35(31)42-36-24-29(17-20-32(36)39)28-11-8-12-30(23-28)34-22-19-27-16-15-26-18-21-33(25-9-4-3-5-10-25)40-37(26)38(27)41-34/h3-24H,1-2H3
InChIKeyRYQHJPUHDOYBOU-UHFFFAOYSA-N
MW540.67 g/mol
LogP10.22
Rot. Bonds3

About 2-[3-(9,9-dimethylxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline

2-[3-(9,9-dimethylxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline (PubChem CID 166908479) has the molecular formula C39H28N2O and a molecular weight of 540.67 g/mol. Its IUPAC name is 2-[3-(9,9-dimethylxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-(9,9-dimethylxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline
PubChem CID166908479
Molecular FormulaC39H28N2O
Molecular Weight540.67 g/mol
Exact Mass540.22
IUPAC Name2-[3-(9,9-dimethylxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline
SMILESCC1(C)c2ccccc2Oc2cc(-c3cccc(-c4ccc5ccc6ccc(-c7ccccc7)nc6c5n4)c3)ccc21
InChIInChI=1S/C39H28N2O/c1-39(2)31-13-6-7-14-35(31)42-36-24-29(17-20-32(36)39)28-11-8-12-30(23-28)34-22-19-27-16-15-26-18-21-33(25-9-4-3-5-10-25)40-37(26)38(27)41-34/h3-24H,1-2H3
InChIKeyRYQHJPUHDOYBOU-UHFFFAOYSA-N
XLogP10.22
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 510.22
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-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 166908650
3-[9-[3-(9,9-dimethylxanthen-4-yl)phenyl]-1,10-phenanthrolin-2-yl]benzonitrile
CID 166908825
3-(3-bromo-5-phenylphenyl)-9,9-dimethylxanthene
CID 166679254
2-phenyl-9-[3-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 138725055
2-phenyl-9-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]-1,10-phenanthroline
CID 138725062
2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 59010455
2-(9,9-dimethylxanthen-2-yl)-9,9-dimethylxanthene
CID 70935955
2-[3-(9,9-diphenylxanthen-3-yl)phenyl]-4,6-diphenylpyridine
CID 146388732
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthroline
CID 134167628
4-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2,9-diphenyl-1,10-phenanthroline
CID 165384497
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
N-[4-(9,9-dimethylxanthen-2-yl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118134290

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9,9-dimethylxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline?
The IUPAC name of 2-[3-(9,9-dimethylxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline (CID 166908479) is 2-[3-(9,9-dimethylxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2-[3-(9,9-dimethylxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline?
The canonical SMILES for 2-[3-(9,9-dimethylxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline is CC1(C)c2ccccc2Oc2cc(-c3cccc(-c4ccc5ccc6ccc(-c7ccccc7)nc6c5n4)c3)ccc21.
What is the InChIKey of 2-[3-(9,9-dimethylxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline?
The InChIKey is RYQHJPUHDOYBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N2O/c1-39(2)31-13-6-7-14-35(31)42-36-24-29(17-20-32(36)39)28-11-8-12-30(23-28)34-22-19-27-16-15-26-18-21-33(25-9-4-3-5-10-25)40-37(26)38(27)41-34/h3-24H,1-2H3.
What are the key properties of 2-[3-(9,9-dimethylxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline?
2-[3-(9,9-dimethylxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline has a molecular weight of 540.67 g/mol, XLogP of 10.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9,9-dimethylxanthen-3-yl)phenyl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 166908479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).