2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline

C50H32N2S2 — CID 90050277

IUPAC2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline
SMILESCc1cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)nc2c1ccc1c(C)cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc12
InChIInChI=1S/C50H32N2S2/c1-29-27-43(33-21-17-31(18-22-33)37-11-7-13-41-39-9-3-5-15-45(39)53-49(37)41)51-47-35(29)25-26-36-30(2)28-44(52-48(36)47)34-23-19-32(20-24-34)38-12-8-14-42-40-10-4-6-16-46(40)54-50(38)42/h3-28H,1-2H3
InChIKeyLOOHTIXVQBNQGM-UHFFFAOYSA-N
MW724.95 g/mol
LogP14.80
Rot. Bonds4

About 2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline

2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline (PubChem CID 90050277) has the molecular formula C50H32N2S2 and a molecular weight of 724.95 g/mol. Its IUPAC name is 2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline
PubChem CID90050277
Molecular FormulaC50H32N2S2
Molecular Weight724.95 g/mol
Exact Mass724.20
IUPAC Name2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline
SMILESCc1cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)nc2c1ccc1c(C)cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc12
InChIInChI=1S/C50H32N2S2/c1-29-27-43(33-21-17-31(18-22-33)37-11-7-13-41-39-9-3-5-15-45(39)53-49(37)41)51-47-35(29)25-26-36-30(2)28-44(52-48(36)47)34-23-19-32(20-24-34)38-12-8-14-42-40-10-4-6-16-46(40)54-50(38)42/h3-28H,1-2H3
InChIKeyLOOHTIXVQBNQGM-UHFFFAOYSA-N
XLogP14.80
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.95
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
3,8-bis(4-dibenzothiophen-4-ylphenyl)-2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline
CID 123920979
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
2-(4-dibenzothiophen-4-ylphenyl)-5,6-dimethoxy-1,10-phenanthroline
CID 90050116
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
2-(4-dibenzothiophen-4-yl-2,5-dimethylphenyl)phenanthro[9,10-b]pyridine
CID 89369534
4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2,6-diphenylpyridine
CID 59133526
4-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397381
2-[4-(6-methyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyridine
CID 89369516
3-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 58410284
3-[3-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-6,11-diphenylphenanthro[9,10-b]pyrazine
CID 129063187
4-(4-dibenzothiophen-4-ylphenyl)-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 130465587

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline?
The IUPAC name of 2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline (CID 90050277) is 2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline.
What is the SMILES notation for 2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline?
The canonical SMILES for 2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline is Cc1cc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)nc2c1ccc1c(C)cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc12.
What is the InChIKey of 2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline?
The InChIKey is LOOHTIXVQBNQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2S2/c1-29-27-43(33-21-17-31(18-22-33)37-11-7-13-41-39-9-3-5-15-45(39)53-49(37)41)51-47-35(29)25-26-36-30(2)28-44(52-48(36)47)34-23-19-32(20-24-34)38-12-8-14-42-40-10-4-6-16-46(40)54-50(38)42/h3-28H,1-2H3.
What are the key properties of 2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline?
2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline has a molecular weight of 724.95 g/mol, XLogP of 14.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline is sourced from PubChem (CID 90050277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).