2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]dibenzothiophene 5,5-dioxide

C34H20N2O2S — CID 164823132

IUPAC2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2cc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)ccc21
InChIInChI=1S/C34H20N2O2S/c37-39(38)31-10-4-3-9-28(31)29-20-23(14-18-32(29)39)24-15-16-27(26-8-2-1-7-25(24)26)30-17-13-22-12-11-21-6-5-19-35-33(21)34(22)36-30/h1-20H
InChIKeyHJALRXXBPDDWEH-UHFFFAOYSA-N
MW520.61 g/mol
LogP8.08
Rot. Bonds2

About 2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]dibenzothiophene 5,5-dioxide

2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]dibenzothiophene 5,5-dioxide (PubChem CID 164823132) has the molecular formula C34H20N2O2S and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]dibenzothiophene 5,5-dioxide.

Molecular Properties

Compound Name2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]dibenzothiophene 5,5-dioxide
PubChem CID164823132
Molecular FormulaC34H20N2O2S
Molecular Weight520.61 g/mol
Exact Mass520.12
IUPAC Name2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]dibenzothiophene 5,5-dioxide
SMILESO=S1(=O)c2ccccc2-c2cc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)ccc21
InChIInChI=1S/C34H20N2O2S/c37-39(38)31-10-4-3-9-28(31)29-20-23(14-18-32(29)39)24-15-16-27(26-8-2-1-7-25(24)26)30-17-13-22-12-11-21-6-5-19-35-33(21)34(22)36-30/h1-20H
InChIKeyHJALRXXBPDDWEH-UHFFFAOYSA-N
XLogP8.08
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 58.08
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

2-[4-(4-bromophenyl)naphthalen-1-yl]-1,10-phenanthroline
CID 164519373
2-(4-isoquinolin-1-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 118885832
2-[4-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 145221304
2-naphthalen-1-yl-9-quinolin-8-yl-1,10-phenanthroline
CID 134167279
2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 118885827
2-[4-[4-(5-phenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166508990
2-[4-(8,11-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-1,10-phenanthroline
CID 121460944
2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline
CID 118861987
2-[4-[4-(5-naphthalen-1-ylfuran-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166509123
2-phenyl-9-[4-(6-pyrimidin-2-ylnaphthalen-2-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 134596809
2-[4-[4-(2,4,5-triphenylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166508837
2-[4-[4-(3,4,5-triphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166508849

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]dibenzothiophene 5,5-dioxide?
The IUPAC name of 2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]dibenzothiophene 5,5-dioxide (CID 164823132) is 2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]dibenzothiophene 5,5-dioxide.
What is the SMILES notation for 2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]dibenzothiophene 5,5-dioxide?
The canonical SMILES for 2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]dibenzothiophene 5,5-dioxide is O=S1(=O)c2ccccc2-c2cc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)ccc21.
What is the InChIKey of 2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]dibenzothiophene 5,5-dioxide?
The InChIKey is HJALRXXBPDDWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N2O2S/c37-39(38)31-10-4-3-9-28(31)29-20-23(14-18-32(29)39)24-15-16-27(26-8-2-1-7-25(24)26)30-17-13-22-12-11-21-6-5-19-35-33(21)34(22)36-30/h1-20H.
What are the key properties of 2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]dibenzothiophene 5,5-dioxide?
2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]dibenzothiophene 5,5-dioxide has a molecular weight of 520.61 g/mol, XLogP of 8.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 164823132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).