N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine

C45H28N2OS — CID 174324049

IUPACN-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine
SMILESc1ccc(-c2nc3ccc4ccc5cc(N(c6ccccc6)c6cccc(-c7ccc8sc9ccccc9c8c7)c6)ccc5c4c3o2)cc1
InChIInChI=1S/C45H28N2OS/c1-3-10-30(11-4-1)45-46-40-24-20-29-18-19-33-27-36(22-23-37(33)43(29)44(40)48-45)47(34-13-5-2-6-14-34)35-15-9-12-31(26-35)32-21-25-42-39(28-32)38-16-7-8-17-41(38)49-42/h1-28H
InChIKeyAZCZSMGLYWSZCU-UHFFFAOYSA-N
MW644.80 g/mol
LogP13.31
Rot. Bonds5

About N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine

N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine (PubChem CID 174324049) has the molecular formula C45H28N2OS and a molecular weight of 644.80 g/mol. Its IUPAC name is N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine.

Molecular Properties

Compound NameN-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine
PubChem CID174324049
Molecular FormulaC45H28N2OS
Molecular Weight644.80 g/mol
Exact Mass644.19
IUPAC NameN-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine
SMILESc1ccc(-c2nc3ccc4ccc5cc(N(c6ccccc6)c6cccc(-c7ccc8sc9ccccc9c8c7)c6)ccc5c4c3o2)cc1
InChIInChI=1S/C45H28N2OS/c1-3-10-30(11-4-1)45-46-40-24-20-29-18-19-33-27-36(22-23-37(33)43(29)44(40)48-45)47(34-13-5-2-6-14-34)35-15-9-12-31(26-35)32-21-25-42-39(28-32)38-16-7-8-17-41(38)49-42/h1-28H
InChIKeyAZCZSMGLYWSZCU-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'}

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Related Compounds

N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 162702037
N,2-diphenyl-N-(3-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-9-amine
CID 168743018
N-(3-dibenzothiophen-2-ylphenyl)-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-17-amine
CID 176631441
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
7-N,7-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]-2-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)dibenzothiophene-2,7-diamine
CID 171417030
N-dibenzothiophen-3-yl-2-phenyl-N-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 155473862
N,4-diphenyl-N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]aniline
CID 154030880
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 167123703
N-(4-benzo[c]phenanthren-2-ylphenyl)-3-dibenzothiophen-2-yl-N-phenylaniline
CID 167183579
1-N,3-N-diphenyl-1-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine
CID 171417058
N-(4-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine
CID 177119768
N-[3-(5-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177100484

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine?
The IUPAC name of N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine (CID 174324049) is N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine.
What is the SMILES notation for N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine?
The canonical SMILES for N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine is c1ccc(-c2nc3ccc4ccc5cc(N(c6ccccc6)c6cccc(-c7ccc8sc9ccccc9c8c7)c6)ccc5c4c3o2)cc1.
What is the InChIKey of N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine?
The InChIKey is AZCZSMGLYWSZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2OS/c1-3-10-30(11-4-1)45-46-40-24-20-29-18-19-33-27-36(22-23-37(33)43(29)44(40)48-45)47(34-13-5-2-6-14-34)35-15-9-12-31(26-35)32-21-25-42-39(28-32)38-16-7-8-17-41(38)49-42/h1-28H.
What are the key properties of N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine?
N-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-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-(3-dibenzothiophen-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine is sourced from PubChem (CID 174324049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).