3,8-bis(4-dibenzothiophen-4-ylphenyl)-2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline

C62H40N2S2 — CID 123920979

IUPAC3,8-bis(4-dibenzothiophen-4-ylphenyl)-2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline
SMILESCc1nc2c(ccc3c(-c4ccccc4)c(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)c(C)nc32)c(-c2ccccc2)c1-c1ccc(-c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C62H40N2S2/c1-37-55(43-31-27-39(28-32-43)45-21-13-23-49-47-19-9-11-25-53(47)65-61(45)49)57(41-15-5-3-6-16-41)51-35-36-52-58(42-17-7-4-8-18-42)56(38(2)64-60(52)59(51)63-37)44-33-29-40(30-34-44)46-22-14-24-50-48-20-10-12-26-54(48)66-62(46)50/h3-36H,1-2H3
InChIKeyYIAXPHXALGYWOX-UHFFFAOYSA-N
MW877.15 g/mol
LogP18.14
Rot. Bonds6

About 3,8-bis(4-dibenzothiophen-4-ylphenyl)-2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline

3,8-bis(4-dibenzothiophen-4-ylphenyl)-2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline (PubChem CID 123920979) has the molecular formula C62H40N2S2 and a molecular weight of 877.15 g/mol. Its IUPAC name is 3,8-bis(4-dibenzothiophen-4-ylphenyl)-2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name3,8-bis(4-dibenzothiophen-4-ylphenyl)-2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline
PubChem CID123920979
Molecular FormulaC62H40N2S2
Molecular Weight877.15 g/mol
Exact Mass876.26
IUPAC Name3,8-bis(4-dibenzothiophen-4-ylphenyl)-2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline
SMILESCc1nc2c(ccc3c(-c4ccccc4)c(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)c(C)nc32)c(-c2ccccc2)c1-c1ccc(-c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C62H40N2S2/c1-37-55(43-31-27-39(28-32-43)45-21-13-23-49-47-19-9-11-25-53(47)65-61(45)49)57(41-15-5-3-6-16-41)51-35-36-52-58(42-17-7-4-8-18-42)56(38(2)64-60(52)59(51)63-37)44-33-29-40(30-34-44)46-22-14-24-50-48-20-10-12-26-54(48)66-62(46)50/h3-36H,1-2H3
InChIKeyYIAXPHXALGYWOX-UHFFFAOYSA-N
XLogP18.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.15
LogP ≤ 518.14
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

3,8-bis(4-dibenzothiophen-4-ylphenyl)-2,9-dimethyl-4,6-diphenyl-1,10-phenanthroline
CID 134410363
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
2,9-bis(4-dibenzothiophen-4-ylphenyl)-4,7-dimethyl-1,10-phenanthroline
CID 90050277
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397381
buta-1,3-diene;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425240
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
4-[3-[9,10-diphenyl-6-(3-phenylphenyl)anthracen-2-yl]phenyl]dibenzothiophene
CID 58261884
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260

Frequently Asked Questions

What is the IUPAC name of 3,8-bis(4-dibenzothiophen-4-ylphenyl)-2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 3,8-bis(4-dibenzothiophen-4-ylphenyl)-2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline (CID 123920979) is 3,8-bis(4-dibenzothiophen-4-ylphenyl)-2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 3,8-bis(4-dibenzothiophen-4-ylphenyl)-2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 3,8-bis(4-dibenzothiophen-4-ylphenyl)-2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline is Cc1nc2c(ccc3c(-c4ccccc4)c(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)c(C)nc32)c(-c2ccccc2)c1-c1ccc(-c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of 3,8-bis(4-dibenzothiophen-4-ylphenyl)-2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is YIAXPHXALGYWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N2S2/c1-37-55(43-31-27-39(28-32-43)45-21-13-23-49-47-19-9-11-25-53(47)65-61(45)49)57(41-15-5-3-6-16-41)51-35-36-52-58(42-17-7-4-8-18-42)56(38(2)64-60(52)59(51)63-37)44-33-29-40(30-34-44)46-22-14-24-50-48-20-10-12-26-54(48)66-62(46)50/h3-36H,1-2H3.
What are the key properties of 3,8-bis(4-dibenzothiophen-4-ylphenyl)-2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline?
3,8-bis(4-dibenzothiophen-4-ylphenyl)-2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 877.15 g/mol, XLogP of 18.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-bis(4-dibenzothiophen-4-ylphenyl)-2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 123920979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).