2-(3-phenyl-N-triphenylen-2-ylanilino)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one

C44H27N3OS — CID 163395008

IUPAC2-(3-phenyl-N-triphenylen-2-ylanilino)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
SMILESO=c1c2cc(N(c3cccc(-c4ccccc4)c3)c3ccc4c5ccccc5c5ccccc5c4c3)ccc2nc2sc3ccccc3n12
InChIInChI=1S/C44H27N3OS/c48-43-39-27-32(22-24-40(39)45-44-47(43)41-19-8-9-20-42(41)49-44)46(30-14-10-13-29(25-30)28-11-2-1-3-12-28)31-21-23-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)38(37)26-31/h1-27H
InChIKeyPSFUOJBLXZTPDZ-UHFFFAOYSA-N
MW645.79 g/mol
LogP11.66
Rot. Bonds4

About 2-(3-phenyl-N-triphenylen-2-ylanilino)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one

2-(3-phenyl-N-triphenylen-2-ylanilino)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one (PubChem CID 163395008) has the molecular formula C44H27N3OS and a molecular weight of 645.79 g/mol. Its IUPAC name is 2-(3-phenyl-N-triphenylen-2-ylanilino)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one.

Molecular Properties

Compound Name2-(3-phenyl-N-triphenylen-2-ylanilino)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
PubChem CID163395008
Molecular FormulaC44H27N3OS
Molecular Weight645.79 g/mol
Exact Mass645.19
IUPAC Name2-(3-phenyl-N-triphenylen-2-ylanilino)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
SMILESO=c1c2cc(N(c3cccc(-c4ccccc4)c3)c3ccc4c5ccccc5c5ccccc5c4c3)ccc2nc2sc3ccccc3n12
InChIInChI=1S/C44H27N3OS/c48-43-39-27-32(22-24-40(39)45-44-47(43)41-19-8-9-20-42(41)49-44)46(30-14-10-13-29(25-30)28-11-2-1-3-12-28)31-21-23-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)38(37)26-31/h1-27H
InChIKeyPSFUOJBLXZTPDZ-UHFFFAOYSA-N
XLogP11.66
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.79
LogP ≤ 511.66
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-phenyl-N-(3-phenylphenyl)anilino)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 163394880
2-chloro-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 15134484
N-(3-phenylphenyl)-N-triphenylen-2-yldibenzothiophen-2-amine
CID 118214718
2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 163394893
N-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596
7-[3-(N-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)triphenylen-2-amine
CID 88884899
N-[4-(4-carbazol-9-ylphenyl)phenyl]-N-(3-phenylphenyl)triphenylen-2-amine
CID 138746953
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
N-[4-(4-phenylphenyl)phenyl]-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine;N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 157494706
N-phenyl-N-[4-[4-[4-(4-phenylphenyl)-N-triphenylen-2-ylanilino]phenyl]phenyl]triphenylen-2-amine
CID 58362096
5-N,18-N-diphenyl-5-N,18-N-bis[4-(3-phenylphenyl)phenyl]hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010766
bis[3-(benzimidazolo[2,1-b][1,3]benzothiazol-9-yl)phenyl]-diphenylsilane
CID 153462934

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-N-triphenylen-2-ylanilino)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one?
The IUPAC name of 2-(3-phenyl-N-triphenylen-2-ylanilino)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one (CID 163395008) is 2-(3-phenyl-N-triphenylen-2-ylanilino)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one.
What is the SMILES notation for 2-(3-phenyl-N-triphenylen-2-ylanilino)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one?
The canonical SMILES for 2-(3-phenyl-N-triphenylen-2-ylanilino)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one is O=c1c2cc(N(c3cccc(-c4ccccc4)c3)c3ccc4c5ccccc5c5ccccc5c4c3)ccc2nc2sc3ccccc3n12.
What is the InChIKey of 2-(3-phenyl-N-triphenylen-2-ylanilino)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one?
The InChIKey is PSFUOJBLXZTPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3OS/c48-43-39-27-32(22-24-40(39)45-44-47(43)41-19-8-9-20-42(41)49-44)46(30-14-10-13-29(25-30)28-11-2-1-3-12-28)31-21-23-37-35-17-5-4-15-33(35)34-16-6-7-18-36(34)38(37)26-31/h1-27H.
What are the key properties of 2-(3-phenyl-N-triphenylen-2-ylanilino)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one?
2-(3-phenyl-N-triphenylen-2-ylanilino)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one has a molecular weight of 645.79 g/mol, XLogP of 11.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-N-triphenylen-2-ylanilino)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one is sourced from PubChem (CID 163395008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).