2-(10-dibenzothiophen-4-ylanthracen-9-yl)-7-phenylbenzo[b][1,10]phenanthroline

C48H28N2S — CID 139446030

IUPAC2-(10-dibenzothiophen-4-ylanthracen-9-yl)-7-phenylbenzo[b][1,10]phenanthroline
SMILESc1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4c5ccccc5c(-c5cccc6c5sc5ccccc56)c5ccccc45)nc23)cc1
InChIInChI=1S/C48H28N2S/c1-2-13-29(14-3-1)43-37-20-8-10-23-40(37)49-47-38(43)27-25-30-26-28-41(50-46(30)47)45-34-18-6-4-16-32(34)44(33-17-5-7-19-35(33)45)39-22-12-21-36-31-15-9-11-24-42(31)51-48(36)39/h1-28H
InChIKeyJHMNTOBRQBEVLO-UHFFFAOYSA-N
MW664.83 g/mol
LogP13.61
Rot. Bonds3

About 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-7-phenylbenzo[b][1,10]phenanthroline

2-(10-dibenzothiophen-4-ylanthracen-9-yl)-7-phenylbenzo[b][1,10]phenanthroline (PubChem CID 139446030) has the molecular formula C48H28N2S and a molecular weight of 664.83 g/mol. Its IUPAC name is 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-7-phenylbenzo[b][1,10]phenanthroline.

Molecular Properties

Compound Name2-(10-dibenzothiophen-4-ylanthracen-9-yl)-7-phenylbenzo[b][1,10]phenanthroline
PubChem CID139446030
Molecular FormulaC48H28N2S
Molecular Weight664.83 g/mol
Exact Mass664.20
IUPAC Name2-(10-dibenzothiophen-4-ylanthracen-9-yl)-7-phenylbenzo[b][1,10]phenanthroline
SMILESc1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4c5ccccc5c(-c5cccc6c5sc5ccccc56)c5ccccc45)nc23)cc1
InChIInChI=1S/C48H28N2S/c1-2-13-29(14-3-1)43-37-20-8-10-23-40(37)49-47-38(43)27-25-30-26-28-41(50-46(30)47)45-34-18-6-4-16-32(34)44(33-17-5-7-19-35(33)45)39-22-12-21-36-31-15-9-11-24-42(31)51-48(36)39/h1-28H
InChIKeyJHMNTOBRQBEVLO-UHFFFAOYSA-N
XLogP13.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.83
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139446127
2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 90050285
5-dibenzothiophen-4-yl-10-phenylbenzo[g]quinoline
CID 59183677
7-phenyl-2-[10-(4-quinolin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline
CID 134559323
2-[2-(2-dibenzothiophen-4-ylquinazolin-4-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 171732332
2-[10-(3,5-dipyridin-2-ylphenyl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445841
3,8-bis(4-dibenzothiophen-4-ylphenyl)-2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline
CID 123920979
11-[3-(10-phenylanthracen-9-yl)phenyl]-[1]benzothiolo[3,2-b]quinoline
CID 138661918
2-[3-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 154954934
4-(10-dibenzothiophen-4-yl-2-phenylanthracen-9-yl)dibenzothiophene
CID 58323249
2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline
CID 90049990
4-(9,10-diphenylanthracen-1-yl)dibenzothiophene
CID 58323324

Frequently Asked Questions

What is the IUPAC name of 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-7-phenylbenzo[b][1,10]phenanthroline?
The IUPAC name of 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-7-phenylbenzo[b][1,10]phenanthroline (CID 139446030) is 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-7-phenylbenzo[b][1,10]phenanthroline.
What is the SMILES notation for 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-7-phenylbenzo[b][1,10]phenanthroline?
The canonical SMILES for 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-7-phenylbenzo[b][1,10]phenanthroline is c1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4c5ccccc5c(-c5cccc6c5sc5ccccc56)c5ccccc45)nc23)cc1.
What is the InChIKey of 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-7-phenylbenzo[b][1,10]phenanthroline?
The InChIKey is JHMNTOBRQBEVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2S/c1-2-13-29(14-3-1)43-37-20-8-10-23-40(37)49-47-38(43)27-25-30-26-28-41(50-46(30)47)45-34-18-6-4-16-32(34)44(33-17-5-7-19-35(33)45)39-22-12-21-36-31-15-9-11-24-42(31)51-48(36)39/h1-28H.
What are the key properties of 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-7-phenylbenzo[b][1,10]phenanthroline?
2-(10-dibenzothiophen-4-ylanthracen-9-yl)-7-phenylbenzo[b][1,10]phenanthroline has a molecular weight of 664.83 g/mol, XLogP of 13.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-dibenzothiophen-4-ylanthracen-9-yl)-7-phenylbenzo[b][1,10]phenanthroline is sourced from PubChem (CID 139446030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).