N-(4-phenanthren-9-ylphenyl)-N-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)aniline

C51H32N2S2 — CID 171455501

IUPACN-(4-phenanthren-9-ylphenyl)-N-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)aniline
SMILESc1ccc(-c2nc3cc4sc5c(-c6ccc(N(c7ccccc7)c7ccc(-c8cc9ccccc9c9ccccc89)cc7)cc6)cccc5c4cc3s2)cc1
InChIInChI=1S/C51H32N2S2/c1-3-12-35(13-4-1)51-52-47-32-48-46(31-49(47)55-51)44-21-11-20-41(50(44)54-48)33-22-26-38(27-23-33)53(37-15-5-2-6-16-37)39-28-24-34(25-29-39)45-30-36-14-7-8-17-40(36)42-18-9-10-19-43(42)45/h1-32H
InChIKeyXTQDDMMSHHAKOA-UHFFFAOYSA-N
MW736.97 g/mol
LogP15.44
Rot. Bonds6

About N-(4-phenanthren-9-ylphenyl)-N-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)aniline

N-(4-phenanthren-9-ylphenyl)-N-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)aniline (PubChem CID 171455501) has the molecular formula C51H32N2S2 and a molecular weight of 736.97 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-N-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)aniline.

Molecular Properties

Compound NameN-(4-phenanthren-9-ylphenyl)-N-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)aniline
PubChem CID171455501
Molecular FormulaC51H32N2S2
Molecular Weight736.97 g/mol
Exact Mass736.20
IUPAC NameN-(4-phenanthren-9-ylphenyl)-N-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)aniline
SMILESc1ccc(-c2nc3cc4sc5c(-c6ccc(N(c7ccccc7)c7ccc(-c8cc9ccccc9c9ccccc89)cc7)cc6)cccc5c4cc3s2)cc1
InChIInChI=1S/C51H32N2S2/c1-3-12-35(13-4-1)51-52-47-32-48-46(31-49(47)55-51)44-21-11-20-41(50(44)54-48)33-22-26-38(27-23-33)53(37-15-5-2-6-16-37)39-28-24-34(25-29-39)45-30-36-14-7-8-17-40(36)42-18-9-10-19-43(42)45/h1-32H
InChIKeyXTQDDMMSHHAKOA-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

N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-5-yl)phenyl]aniline
CID 171455636
N-(4-phenylphenyl)-N-[2-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-1-amine
CID 171455842
8-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazole
CID 171455916
4-phenanthren-9-yl-N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazol-10-yl)phenyl]aniline
CID 171456298
N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
CID 171411525
N-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501939
N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine
CID 171412035
8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzothiazole
CID 171456461
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
3-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-7-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411794
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 137392432
N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine
CID 171411535

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)aniline?
The IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)aniline (CID 171455501) is N-(4-phenanthren-9-ylphenyl)-N-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)aniline.
What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-N-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)aniline?
The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-N-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)aniline is c1ccc(-c2nc3cc4sc5c(-c6ccc(N(c7ccccc7)c7ccc(-c8cc9ccccc9c9ccccc89)cc7)cc6)cccc5c4cc3s2)cc1.
What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-N-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)aniline?
The InChIKey is XTQDDMMSHHAKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2S2/c1-3-12-35(13-4-1)51-52-47-32-48-46(31-49(47)55-51)44-21-11-20-41(50(44)54-48)33-22-26-38(27-23-33)53(37-15-5-2-6-16-37)39-28-24-34(25-29-39)45-30-36-14-7-8-17-40(36)42-18-9-10-19-43(42)45/h1-32H.
What are the key properties of N-(4-phenanthren-9-ylphenyl)-N-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)aniline?
N-(4-phenanthren-9-ylphenyl)-N-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)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 N-(4-phenanthren-9-ylphenyl)-N-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)aniline is sourced from PubChem (CID 171455501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).