4-phenanthren-9-yl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]aniline

C51H32N2S2 — CID 171456298

IUPAC4-phenanthren-9-yl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]aniline
SMILESc1ccc(-c2nc3cc4c(sc5ccccc54)c(-c4ccc(N(c5ccccc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)cc4)c3s2)cc1
InChIInChI=1S/C51H32N2S2/c1-3-13-35(14-4-1)51-52-46-32-45-43-21-11-12-22-47(43)54-49(45)48(50(46)55-51)34-25-29-39(30-26-34)53(37-16-5-2-6-17-37)38-27-23-33(24-28-38)44-31-36-15-7-8-18-40(36)41-19-9-10-20-42(41)44/h1-32H
InChIKeyIJVJNTALOALQHJ-UHFFFAOYSA-N
MW736.97 g/mol
LogP15.44
Rot. Bonds6

About 4-phenanthren-9-yl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]aniline

4-phenanthren-9-yl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]aniline (PubChem CID 171456298) has the molecular formula C51H32N2S2 and a molecular weight of 736.97 g/mol. Its IUPAC name is 4-phenanthren-9-yl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]aniline.

Molecular Properties

Compound Name4-phenanthren-9-yl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]aniline
PubChem CID171456298
Molecular FormulaC51H32N2S2
Molecular Weight736.97 g/mol
Exact Mass736.20
IUPAC Name4-phenanthren-9-yl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]aniline
SMILESc1ccc(-c2nc3cc4c(sc5ccccc54)c(-c4ccc(N(c5ccccc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)cc4)c3s2)cc1
InChIInChI=1S/C51H32N2S2/c1-3-13-35(14-4-1)51-52-46-32-45-43-21-11-12-22-47(43)54-49(45)48(50(46)55-51)34-25-29-39(30-26-34)53(37-16-5-2-6-17-37)38-27-23-33(24-28-38)44-31-36-15-7-8-18-40(36)41-19-9-10-20-42(41)44/h1-32H
InChIKeyIJVJNTALOALQHJ-UHFFFAOYSA-N
XLogP15.44
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.97
LogP ≤ 515.44
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

3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]-N-(3-phenylphenyl)aniline
CID 171455647
9,9-dimethyl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]fluoren-3-amine
CID 171455179
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-4-yl)phenyl]aniline
CID 171456288
N-(4-phenanthren-9-ylphenyl)-N-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)aniline
CID 171455501
N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
CID 171411525
N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine
CID 171412035
4-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 167128431
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-2-amine
CID 169065452
2-(6-phenylphenanthren-9-yl)-N,N-bis(4-phenylphenyl)dibenzothiophen-4-amine
CID 156558364
N-(4-phenanthren-9-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 168789429
N,N-bis(4-phenanthren-9-ylphenyl)-[1]benzothiolo[2,3-c]pyridin-1-amine
CID 163626318
6-phenyl-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-2-amine
CID 168759181

Frequently Asked Questions

What is the IUPAC name of 4-phenanthren-9-yl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]aniline?
The IUPAC name of 4-phenanthren-9-yl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]aniline (CID 171456298) is 4-phenanthren-9-yl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]aniline.
What is the SMILES notation for 4-phenanthren-9-yl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]aniline?
The canonical SMILES for 4-phenanthren-9-yl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]aniline is c1ccc(-c2nc3cc4c(sc5ccccc54)c(-c4ccc(N(c5ccccc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)cc4)c3s2)cc1.
What is the InChIKey of 4-phenanthren-9-yl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]aniline?
The InChIKey is IJVJNTALOALQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2S2/c1-3-13-35(14-4-1)51-52-46-32-45-43-21-11-12-22-47(43)54-49(45)48(50(46)55-51)34-25-29-39(30-26-34)53(37-16-5-2-6-17-37)38-27-23-33(24-28-38)44-31-36-15-7-8-18-40(36)41-19-9-10-20-42(41)44/h1-32H.
What are the key properties of 4-phenanthren-9-yl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]aniline?
4-phenanthren-9-yl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]aniline has a molecular weight of 736.97 g/mol, XLogP of 15.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenanthren-9-yl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]aniline is sourced from PubChem (CID 171456298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).