2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline

C42H27N2OPS — CID 142462478

IUPAC2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cccc3sc4ccc(-c5ccc6ccc7cccnc7c6n5)cc4c23)cc1
InChIInChI=1S/C42H27N2OPS/c45-46(32-10-3-1-4-11-32,33-12-5-2-6-13-33)34-22-18-28(19-23-34)35-14-7-15-39-40(35)36-27-31(21-25-38(36)47-39)37-24-20-30-17-16-29-9-8-26-43-41(29)42(30)44-37/h1-27H
InChIKeyGAVOUIJWHCAWJX-UHFFFAOYSA-N
MW638.73 g/mol
LogP10.12
Rot. Bonds5

About 2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline

2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline (PubChem CID 142462478) has the molecular formula C42H27N2OPS and a molecular weight of 638.73 g/mol. Its IUPAC name is 2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline
PubChem CID142462478
Molecular FormulaC42H27N2OPS
Molecular Weight638.73 g/mol
Exact Mass638.16
IUPAC Name2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cccc3sc4ccc(-c5ccc6ccc7cccnc7c6n5)cc4c23)cc1
InChIInChI=1S/C42H27N2OPS/c45-46(32-10-3-1-4-11-32,33-12-5-2-6-13-33)34-22-18-28(19-23-34)35-14-7-15-39-40(35)36-27-31(21-25-38(36)47-39)37-24-20-30-17-16-29-9-8-26-43-41(29)42(30)44-37/h1-27H
InChIKeyGAVOUIJWHCAWJX-UHFFFAOYSA-N
XLogP10.12
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.73
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline
CID 153277474
2-[7-(4-diphenylphosphorylphenyl)phenanthren-2-yl]-1,10-phenanthroline
CID 134470932
2-(9-isoquinolin-5-yldibenzothiophen-2-yl)-1,10-phenanthroline
CID 153277511
2-(6-diphenylphosphoryl-9,10-diphenylanthracen-2-yl)-1,10-phenanthroline
CID 134470904
2-[3-dibenzothiophen-1-yl-5-[4-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 154954908
2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline
CID 90050142
2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 90050125
2-(9-isoquinolin-6-yldibenzothiophen-2-yl)-9-phenyl-1,10-phenanthroline
CID 146210879
2-(7-diphenylphosphoryl-9,9-dimethylfluoren-2-yl)-1,10-phenanthroline
CID 134470948
2-[3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)phenyl]-1,10-phenanthroline
CID 121368462
2-[9-isoquinolin-7-yl-6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzothiophen-1-yl]isoquinolin-3-yl]dibenzothiophen-2-yl]-9-phenyl-1,10-phenanthroline
CID 147525340
4-(8-benzo[h]quinolin-9-yldibenzothiophen-1-yl)benzonitrile
CID 146210880

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline?
The IUPAC name of 2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline (CID 142462478) is 2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2cccc3sc4ccc(-c5ccc6ccc7cccnc7c6n5)cc4c23)cc1.
What is the InChIKey of 2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline?
The InChIKey is GAVOUIJWHCAWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N2OPS/c45-46(32-10-3-1-4-11-32,33-12-5-2-6-13-33)34-22-18-28(19-23-34)35-14-7-15-39-40(35)36-27-31(21-25-38(36)47-39)37-24-20-30-17-16-29-9-8-26-43-41(29)42(30)44-37/h1-27H.
What are the key properties of 2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline?
2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline has a molecular weight of 638.73 g/mol, XLogP of 10.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 142462478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).