2-[2-(2-dibenzothiophen-4-ylquinazolin-4-yl)phenyl]-9-phenyl-1,10-phenanthroline

C44H26N4S — CID 171732332

IUPAC2-[2-(2-dibenzothiophen-4-ylquinazolin-4-yl)phenyl]-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccccc5-c5nc(-c6cccc7c6sc6ccccc67)nc6ccccc56)nc4c3n2)cc1
InChIInChI=1S/C44H26N4S/c1-2-11-27(12-3-1)36-25-23-28-21-22-29-24-26-38(46-41(29)40(28)45-36)30-13-4-5-15-32(30)42-34-16-6-8-19-37(34)47-44(48-42)35-18-10-17-33-31-14-7-9-20-39(31)49-43(33)35/h1-26H
InChIKeySIDUUZRLWKAIBB-UHFFFAOYSA-N
MW642.79 g/mol
LogP11.76
Rot. Bonds4

About 2-[2-(2-dibenzothiophen-4-ylquinazolin-4-yl)phenyl]-9-phenyl-1,10-phenanthroline

2-[2-(2-dibenzothiophen-4-ylquinazolin-4-yl)phenyl]-9-phenyl-1,10-phenanthroline (PubChem CID 171732332) has the molecular formula C44H26N4S and a molecular weight of 642.79 g/mol. Its IUPAC name is 2-[2-(2-dibenzothiophen-4-ylquinazolin-4-yl)phenyl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-[2-(2-dibenzothiophen-4-ylquinazolin-4-yl)phenyl]-9-phenyl-1,10-phenanthroline
PubChem CID171732332
Molecular FormulaC44H26N4S
Molecular Weight642.79 g/mol
Exact Mass642.19
IUPAC Name2-[2-(2-dibenzothiophen-4-ylquinazolin-4-yl)phenyl]-9-phenyl-1,10-phenanthroline
SMILESc1ccc(-c2ccc3ccc4ccc(-c5ccccc5-c5nc(-c6cccc7c6sc6ccccc67)nc6ccccc56)nc4c3n2)cc1
InChIInChI=1S/C44H26N4S/c1-2-11-27(12-3-1)36-25-23-28-21-22-29-24-26-38(46-41(29)40(28)45-36)30-13-4-5-15-32(30)42-34-16-6-8-19-37(34)47-44(48-42)35-18-10-17-33-31-14-7-9-20-39(31)49-43(33)35/h1-26H
InChIKeySIDUUZRLWKAIBB-UHFFFAOYSA-N
XLogP11.76
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 511.76
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-dibenzothiophen-4-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 154954934
2-dibenzothiophen-4-yl-9-[3-(9-dibenzothiophen-4-yl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 90050285
2-(3-dibenzothiophen-4-ylphenyl)-9-naphthalen-1-yl-1,10-phenanthroline
CID 90049990
2-(2-dibenzothiophen-4-ylphenyl)-9-naphthalen-2-yl-1,10-phenanthroline
CID 90049996
4-phenyl-2-[9-[4-(4-phenylphenyl)quinazolin-2-yl]dibenzothiophen-4-yl]quinazoline
CID 155328859
4-[4-[4-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylquinazoline
CID 163817234
2-(10-dibenzothiophen-4-ylanthracen-9-yl)-7-phenylbenzo[b][1,10]phenanthroline
CID 139446030
2-[2-(2-naphthalen-1-ylquinazolin-4-yl)phenyl]-9-pyridin-2-yl-1,10-phenanthroline
CID 171731983
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenylquinazoline
CID 163677058
2-dibenzothiophen-4-yl-4-iodo-6-(2-phenylphenyl)pyrimidine
CID 146943637
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)pyrimidine
CID 155079114

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-dibenzothiophen-4-ylquinazolin-4-yl)phenyl]-9-phenyl-1,10-phenanthroline?
The IUPAC name of 2-[2-(2-dibenzothiophen-4-ylquinazolin-4-yl)phenyl]-9-phenyl-1,10-phenanthroline (CID 171732332) is 2-[2-(2-dibenzothiophen-4-ylquinazolin-4-yl)phenyl]-9-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2-[2-(2-dibenzothiophen-4-ylquinazolin-4-yl)phenyl]-9-phenyl-1,10-phenanthroline?
The canonical SMILES for 2-[2-(2-dibenzothiophen-4-ylquinazolin-4-yl)phenyl]-9-phenyl-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccccc5-c5nc(-c6cccc7c6sc6ccccc67)nc6ccccc56)nc4c3n2)cc1.
What is the InChIKey of 2-[2-(2-dibenzothiophen-4-ylquinazolin-4-yl)phenyl]-9-phenyl-1,10-phenanthroline?
The InChIKey is SIDUUZRLWKAIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S/c1-2-11-27(12-3-1)36-25-23-28-21-22-29-24-26-38(46-41(29)40(28)45-36)30-13-4-5-15-32(30)42-34-16-6-8-19-37(34)47-44(48-42)35-18-10-17-33-31-14-7-9-20-39(31)49-43(33)35/h1-26H.
What are the key properties of 2-[2-(2-dibenzothiophen-4-ylquinazolin-4-yl)phenyl]-9-phenyl-1,10-phenanthroline?
2-[2-(2-dibenzothiophen-4-ylquinazolin-4-yl)phenyl]-9-phenyl-1,10-phenanthroline has a molecular weight of 642.79 g/mol, XLogP of 11.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-dibenzothiophen-4-ylquinazolin-4-yl)phenyl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 171732332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).