2-[3-(9,9-diphenylxanthen-4-yl)phenyl]-1,10-phenanthroline

C43H28N2O — CID 166914697

IUPAC2-[3-(9,9-diphenylxanthen-4-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(C2(c3ccccc3)c3ccccc3Oc3c(-c4cccc(-c5ccc6ccc7cccnc7c6n5)c4)cccc32)cc1
InChIInChI=1S/C43H28N2O/c1-3-15-33(16-4-1)43(34-17-5-2-6-18-34)36-20-7-8-22-39(36)46-42-35(19-10-21-37(42)43)31-12-9-13-32(28-31)38-26-25-30-24-23-29-14-11-27-44-40(29)41(30)45-38/h1-28H
InChIKeyBEMMQORKWRKPRW-UHFFFAOYSA-N
MW588.71 g/mol
LogP10.61
Rot. Bonds4

About 2-[3-(9,9-diphenylxanthen-4-yl)phenyl]-1,10-phenanthroline

2-[3-(9,9-diphenylxanthen-4-yl)phenyl]-1,10-phenanthroline (PubChem CID 166914697) has the molecular formula C43H28N2O and a molecular weight of 588.71 g/mol. Its IUPAC name is 2-[3-(9,9-diphenylxanthen-4-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-(9,9-diphenylxanthen-4-yl)phenyl]-1,10-phenanthroline
PubChem CID166914697
Molecular FormulaC43H28N2O
Molecular Weight588.71 g/mol
Exact Mass588.22
IUPAC Name2-[3-(9,9-diphenylxanthen-4-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(C2(c3ccccc3)c3ccccc3Oc3c(-c4cccc(-c5ccc6ccc7cccnc7c6n5)c4)cccc32)cc1
InChIInChI=1S/C43H28N2O/c1-3-15-33(16-4-1)43(34-17-5-2-6-18-34)36-20-7-8-22-39(36)46-42-35(19-10-21-37(42)43)31-12-9-13-32(28-31)38-26-25-30-24-23-29-14-11-27-44-40(29)41(30)45-38/h1-28H
InChIKeyBEMMQORKWRKPRW-UHFFFAOYSA-N
XLogP10.61
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 510.61
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-(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
3-[9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile
CID 146266520
2-[3-[10-[(E)-but-2-en-2-yl]-10-phenyl-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]phenyl]-1,10-phenanthroline
CID 138573471
4-[3-(9,9-diphenylxanthen-4-yl)-5-phenylphenyl]-9,9-diphenylxanthene
CID 171724084
2-(3-phenylphenyl)-1,10-phenanthroline
CID 118188250
2-[3-[3-[9-(1,10-phenanthrolin-2-yl)fluoren-9-yl]phenyl]phenyl]-1,10-phenanthroline
CID 70858599
14-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-10,10-diphenyl-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 129124156
2-(9,9-diphenylxanthen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 146388535
8-[6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]quinoline;8-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3-yl]quinoline;8-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]quinoline
CID 164954461
3-[9-[3-(9,9-dimethylxanthen-4-yl)phenyl]-1,10-phenanthrolin-2-yl]benzonitrile
CID 166908825
14-[3-[4-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-9,9-diphenyl-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129124284
2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,10-phenanthroline
CID 167363724

Frequently Asked Questions

What is the IUPAC name of 2-[3-(9,9-diphenylxanthen-4-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-(9,9-diphenylxanthen-4-yl)phenyl]-1,10-phenanthroline (CID 166914697) is 2-[3-(9,9-diphenylxanthen-4-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-(9,9-diphenylxanthen-4-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-(9,9-diphenylxanthen-4-yl)phenyl]-1,10-phenanthroline is c1ccc(C2(c3ccccc3)c3ccccc3Oc3c(-c4cccc(-c5ccc6ccc7cccnc7c6n5)c4)cccc32)cc1.
What is the InChIKey of 2-[3-(9,9-diphenylxanthen-4-yl)phenyl]-1,10-phenanthroline?
The InChIKey is BEMMQORKWRKPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2O/c1-3-15-33(16-4-1)43(34-17-5-2-6-18-34)36-20-7-8-22-39(36)46-42-35(19-10-21-37(42)43)31-12-9-13-32(28-31)38-26-25-30-24-23-29-14-11-27-44-40(29)41(30)45-38/h1-28H.
What are the key properties of 2-[3-(9,9-diphenylxanthen-4-yl)phenyl]-1,10-phenanthroline?
2-[3-(9,9-diphenylxanthen-4-yl)phenyl]-1,10-phenanthroline has a molecular weight of 588.71 g/mol, XLogP of 10.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(9,9-diphenylxanthen-4-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 166914697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).