N-[4-(2-phenylnaphtho[1,2-g][1,3]benzoxazol-11-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine

C51H32N2OS — CID 174294085

IUPACN-[4-(2-phenylnaphtho[1,2-g][1,3]benzoxazol-11-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cc5c6ccccc6ccc5c5oc(-c6ccccc6)nc45)cc3)c3ccc4c(c3)sc3ccccc34)c2)cc1
InChIInChI=1S/C51H32N2OS/c1-3-12-33(13-4-1)37-17-11-18-39(30-37)53(40-27-29-43-42-20-9-10-21-47(42)55-48(43)31-40)38-25-22-35(23-26-38)45-32-46-41-19-8-7-14-34(41)24-28-44(46)50-49(45)52-51(54-50)36-15-5-2-6-16-36/h1-32H
InChIKeyFMEPFEZUZXVFIE-UHFFFAOYSA-N
MW720.90 g/mol
LogP14.97
Rot. Bonds6

About N-[4-(2-phenylnaphtho[1,2-g][1,3]benzoxazol-11-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine

N-[4-(2-phenylnaphtho[1,2-g][1,3]benzoxazol-11-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 174294085) has the molecular formula C51H32N2OS and a molecular weight of 720.90 g/mol. Its IUPAC name is N-[4-(2-phenylnaphtho[1,2-g][1,3]benzoxazol-11-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-(2-phenylnaphtho[1,2-g][1,3]benzoxazol-11-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
PubChem CID174294085
Molecular FormulaC51H32N2OS
Molecular Weight720.90 g/mol
Exact Mass720.22
IUPAC NameN-[4-(2-phenylnaphtho[1,2-g][1,3]benzoxazol-11-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cc5c6ccccc6ccc5c5oc(-c6ccccc6)nc45)cc3)c3ccc4c(c3)sc3ccccc34)c2)cc1
InChIInChI=1S/C51H32N2OS/c1-3-12-33(13-4-1)37-17-11-18-39(30-37)53(40-27-29-43-42-20-9-10-21-47(42)55-48(43)31-40)38-25-22-35(23-26-38)45-32-46-41-19-8-7-14-34(41)24-28-44(46)50-49(45)52-51(54-50)36-15-5-2-6-16-36/h1-32H
InChIKeyFMEPFEZUZXVFIE-UHFFFAOYSA-N
XLogP14.97
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.90
LogP ≤ 514.97
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

N-(4-chrysen-6-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 170137061
N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 176785597
N-dibenzothiophen-3-yl-2-phenyl-N-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 155473862
N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 167124823
N,4-diphenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine
CID 170122266
N-(4-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-N,3-diphenylaniline
CID 171747683
N-(4-naphtho[2,1-b][1]benzofuran-9-ylphenyl)-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 170033292
N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine
CID 174324049
3-dibenzothiophen-3-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167329579
N-naphthalen-2-yl-N-[4-(5-phenylnaphtho[1,2-b][1]benzofuran-10-yl)phenyl]dibenzothiophen-3-amine
CID 167144638
N-phenyl-N-[4-[6-(N-(4-phenylphenyl)anilino)naphthalen-1-yl]phenyl]dibenzothiophen-3-amine
CID 166917554
N-dibenzothiophen-3-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631395

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-phenylnaphtho[1,2-g][1,3]benzoxazol-11-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-[4-(2-phenylnaphtho[1,2-g][1,3]benzoxazol-11-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine (CID 174294085) is N-[4-(2-phenylnaphtho[1,2-g][1,3]benzoxazol-11-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-[4-(2-phenylnaphtho[1,2-g][1,3]benzoxazol-11-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-[4-(2-phenylnaphtho[1,2-g][1,3]benzoxazol-11-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine is c1ccc(-c2cccc(N(c3ccc(-c4cc5c6ccccc6ccc5c5oc(-c6ccccc6)nc45)cc3)c3ccc4c(c3)sc3ccccc34)c2)cc1.
What is the InChIKey of N-[4-(2-phenylnaphtho[1,2-g][1,3]benzoxazol-11-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is FMEPFEZUZXVFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2OS/c1-3-12-33(13-4-1)37-17-11-18-39(30-37)53(40-27-29-43-42-20-9-10-21-47(42)55-48(43)31-40)38-25-22-35(23-26-38)45-32-46-41-19-8-7-14-34(41)24-28-44(46)50-49(45)52-51(54-50)36-15-5-2-6-16-36/h1-32H.
What are the key properties of N-[4-(2-phenylnaphtho[1,2-g][1,3]benzoxazol-11-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine?
N-[4-(2-phenylnaphtho[1,2-g][1,3]benzoxazol-11-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 720.90 g/mol, XLogP of 14.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-phenylnaphtho[1,2-g][1,3]benzoxazol-11-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 174294085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).