N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine

C45H28N2OS — CID 171456263

IUPACN-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine
SMILESc1ccc(-c2nc3cc4c(cc3o2)sc2cccc(N(c3ccccc3)c3ccc(-c5cc6ccccc6c6ccccc56)cc3)c24)cc1
InChIInChI=1S/C45H28N2OS/c1-3-12-30(13-4-1)45-46-39-27-38-43(28-41(39)48-45)49-42-21-11-20-40(44(38)42)47(32-15-5-2-6-16-32)33-24-22-29(23-25-33)37-26-31-14-7-8-17-34(31)35-18-9-10-19-36(35)37/h1-28H
InChIKeyGINRUCVCCJPPNC-UHFFFAOYSA-N
MW644.80 g/mol
LogP13.31
Rot. Bonds5

About N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine

N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine (PubChem CID 171456263) has the molecular formula C45H28N2OS and a molecular weight of 644.80 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine.

Molecular Properties

Compound NameN-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine
PubChem CID171456263
Molecular FormulaC45H28N2OS
Molecular Weight644.80 g/mol
Exact Mass644.19
IUPAC NameN-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine
SMILESc1ccc(-c2nc3cc4c(cc3o2)sc2cccc(N(c3ccccc3)c3ccc(-c5cc6ccccc6c6ccccc56)cc3)c24)cc1
InChIInChI=1S/C45H28N2OS/c1-3-12-30(13-4-1)45-46-39-27-38-43(28-41(39)48-45)49-42-21-11-20-40(44(38)42)47(32-15-5-2-6-16-32)33-24-22-29(23-25-33)37-26-31-14-7-8-17-34(31)35-18-9-10-19-36(35)37/h1-28H
InChIKeyGINRUCVCCJPPNC-UHFFFAOYSA-N
XLogP13.31
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.80
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine with MolForge

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Related Compounds

N-dibenzothiophen-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine
CID 171455608
N-dibenzothiophen-2-yl-N-dibenzothiophen-3-yl-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-5-amine
CID 171455407
N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007475
N-(3-dibenzothiophen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine
CID 149256598
5-[4-naphthalen-2-yl-6-(4-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171456022
N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 167127743
5-[4-naphthalen-2-yl-6-(3-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171456529
N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]aniline
CID 170776795
N-(4-phenanthren-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-7-phenyldibenzothiophen-1-amine
CID 167397663
N-(4-naphthalen-2-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphtho[2,3-b][1]benzothiol-1-amine
CID 169007438
N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 170776770
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-amine
CID 171455633

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine?
The IUPAC name of N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine (CID 171456263) is N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine.
What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine?
The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine is c1ccc(-c2nc3cc4c(cc3o2)sc2cccc(N(c3ccccc3)c3ccc(-c5cc6ccccc6c6ccccc56)cc3)c24)cc1.
What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine?
The InChIKey is GINRUCVCCJPPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2OS/c1-3-12-30(13-4-1)45-46-39-27-38-43(28-41(39)48-45)49-42-21-11-20-40(44(38)42)47(32-15-5-2-6-16-32)33-24-22-29(23-25-33)37-26-31-14-7-8-17-34(31)35-18-9-10-19-36(35)37/h1-28H.
What are the key properties of N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine?
N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine has a molecular weight of 644.80 g/mol, XLogP of 13.31, 5 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,2-diphenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-5-amine is sourced from PubChem (CID 171456263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).