2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline

C48H28N4S — CID 90050142

IUPAC2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccc5sc6ccc(-c7ccc(-c8ccc9ccc%10cccnc%10c9n8)cc7)cc6c5c4)cc3)nc12
InChIInChI=1S/C48H28N4S/c1-3-33-13-15-35-17-21-41(51-47(35)45(33)49-25-1)31-9-5-29(6-10-31)37-19-23-43-39(27-37)40-28-38(20-24-44(40)53-43)30-7-11-32(12-8-30)42-22-18-36-16-14-34-4-2-26-50-46(34)48(36)52-42/h1-28H
InChIKeyAHPXKQVNFOSPLG-UHFFFAOYSA-N
MW692.85 g/mol
LogP12.92
Rot. Bonds4

About 2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline

2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 90050142) has the molecular formula C48H28N4S and a molecular weight of 692.85 g/mol. Its IUPAC name is 2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline
PubChem CID90050142
Molecular FormulaC48H28N4S
Molecular Weight692.85 g/mol
Exact Mass692.20
IUPAC Name2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccc5sc6ccc(-c7ccc(-c8ccc9ccc%10cccnc%10c9n8)cc7)cc6c5c4)cc3)nc12
InChIInChI=1S/C48H28N4S/c1-3-33-13-15-35-17-21-41(51-47(35)45(33)49-25-1)31-9-5-29(6-10-31)37-19-23-43-39(27-37)40-28-38(20-24-44(40)53-43)30-7-11-32(12-8-30)42-22-18-36-16-14-34-4-2-26-50-46(34)48(36)52-42/h1-28H
InChIKeyAHPXKQVNFOSPLG-UHFFFAOYSA-N
XLogP12.92
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.85
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[6-(4-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 90050125
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-[3-dibenzothiophen-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 154954847
3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline
CID 90050319
2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 164823113
2-(4-dibenzothiophen-2-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline
CID 90050115
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 90050126
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-[9-(4-diphenylphosphorylphenyl)dibenzothiophen-2-yl]-1,10-phenanthroline
CID 142462478
2-phenyl-9-(9-quinolin-7-yldibenzothiophen-2-yl)-1,10-phenanthroline
CID 153277474
10-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[f][1,10]phenanthroline
CID 121368463
2-[4-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]-1,10-phenanthroline
CID 121460952

Frequently Asked Questions

What is the IUPAC name of 2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline (CID 90050142) is 2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline is c1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccc5sc6ccc(-c7ccc(-c8ccc9ccc%10cccnc%10c9n8)cc7)cc6c5c4)cc3)nc12.
What is the InChIKey of 2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline?
The InChIKey is AHPXKQVNFOSPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4S/c1-3-33-13-15-35-17-21-41(51-47(35)45(33)49-25-1)31-9-5-29(6-10-31)37-19-23-43-39(27-37)40-28-38(20-24-44(40)53-43)30-7-11-32(12-8-30)42-22-18-36-16-14-34-4-2-26-50-46(34)48(36)52-42/h1-28H.
What are the key properties of 2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline?
2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 692.85 g/mol, XLogP of 12.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[8-[4-(1,10-phenanthrolin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 90050142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).