N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)naphtho[2,1-f][1,3]benzothiazol-2-amine

C45H28N2S2 — CID 163724214

IUPACN-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)naphtho[2,1-f][1,3]benzothiazol-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4ccc5cc6nc(-c7ccccc7)sc6cc5c4c3)cc2)cc1
InChIInChI=1S/C45H28N2S2/c1-3-9-29(10-4-1)30-17-20-34(21-18-30)47(36-23-24-38-37-13-7-8-14-42(37)48-43(38)27-36)35-22-19-31-15-16-33-25-41-44(28-40(33)39(31)26-35)49-45(46-41)32-11-5-2-6-12-32/h1-28H
InChIKeyKUERKOAQXDBFQI-UHFFFAOYSA-N
MW660.87 g/mol
LogP13.77
Rot. Bonds5

About N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)naphtho[2,1-f][1,3]benzothiazol-2-amine

N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)naphtho[2,1-f][1,3]benzothiazol-2-amine (PubChem CID 163724214) has the molecular formula C45H28N2S2 and a molecular weight of 660.87 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)naphtho[2,1-f][1,3]benzothiazol-2-amine.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)naphtho[2,1-f][1,3]benzothiazol-2-amine
PubChem CID163724214
Molecular FormulaC45H28N2S2
Molecular Weight660.87 g/mol
Exact Mass660.17
IUPAC NameN-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)naphtho[2,1-f][1,3]benzothiazol-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4ccc5cc6nc(-c7ccccc7)sc6cc5c4c3)cc2)cc1
InChIInChI=1S/C45H28N2S2/c1-3-9-29(10-4-1)30-17-20-34(21-18-30)47(36-23-24-38-37-13-7-8-14-42(37)48-43(38)27-36)35-22-19-31-15-16-33-25-41-44(28-40(33)39(31)26-35)49-45(46-41)32-11-5-2-6-12-32/h1-28H
InChIKeyKUERKOAQXDBFQI-UHFFFAOYSA-N
XLogP13.77
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.87
LogP ≤ 513.77
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-phenanthren-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 118122758
N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 163963879
N-phenyl-N-(4-phenylphenyl)-10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-amine
CID 170778912
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
N-dibenzothiophen-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
CID 171411554
N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 171411658
2-N,9-N-di(dibenzothiophen-3-yl)-2-N,9-N-diphenylchrysene-2,9-diamine
CID 170410342
N-dibenzothiophen-3-yl-2-phenyl-N-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 155473862
N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yldibenzothiophen-3-amine
CID 168809897
N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-5-yl)phenyl]aniline
CID 171455636
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 171411640
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-3-amine
CID 171412051

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)naphtho[2,1-f][1,3]benzothiazol-2-amine?
The IUPAC name of N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)naphtho[2,1-f][1,3]benzothiazol-2-amine (CID 163724214) is N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)naphtho[2,1-f][1,3]benzothiazol-2-amine.
What is the SMILES notation for N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)naphtho[2,1-f][1,3]benzothiazol-2-amine?
The canonical SMILES for N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)naphtho[2,1-f][1,3]benzothiazol-2-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3ccc4ccc5cc6nc(-c7ccccc7)sc6cc5c4c3)cc2)cc1.
What is the InChIKey of N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)naphtho[2,1-f][1,3]benzothiazol-2-amine?
The InChIKey is KUERKOAQXDBFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2S2/c1-3-9-29(10-4-1)30-17-20-34(21-18-30)47(36-23-24-38-37-13-7-8-14-42(37)48-43(38)27-36)35-22-19-31-15-16-33-25-41-44(28-40(33)39(31)26-35)49-45(46-41)32-11-5-2-6-12-32/h1-28H.
What are the key properties of N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)naphtho[2,1-f][1,3]benzothiazol-2-amine?
N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)naphtho[2,1-f][1,3]benzothiazol-2-amine has a molecular weight of 660.87 g/mol, XLogP of 13.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-3-yl-9-phenyl-N-(4-phenylphenyl)naphtho[2,1-f][1,3]benzothiazol-2-amine is sourced from PubChem (CID 163724214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).