9-N-dibenzofuran-2-yl-4-N-dibenzothiophen-4-yl-4-N,9-N,2-triphenylbenzo[g][1,3]benzoxazole-4,9-diamine

C53H33N3O2S — CID 170248032

IUPAC9-N-dibenzofuran-2-yl-4-N-dibenzothiophen-4-yl-4-N,9-N,2-triphenylbenzo[g][1,3]benzoxazole-4,9-diamine
SMILESc1ccc(-c2nc3c(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc4cccc(N(c5ccccc5)c5ccc6oc7ccccc7c6c5)c4c3o2)cc1
InChIInChI=1S/C53H33N3O2S/c1-4-16-34(17-5-1)53-54-50-45(56(37-21-8-3-9-22-37)44-27-15-25-41-40-24-11-13-29-48(40)59-52(41)44)32-35-18-14-26-43(49(35)51(50)58-53)55(36-19-6-2-7-20-36)38-30-31-47-42(33-38)39-23-10-12-28-46(39)57-47/h1-33H
InChIKeyJGKSFRKRRPRJAN-UHFFFAOYSA-N
MW775.93 g/mol
LogP15.85
Rot. Bonds7

About 9-N-dibenzofuran-2-yl-4-N-dibenzothiophen-4-yl-4-N,9-N,2-triphenylbenzo[g][1,3]benzoxazole-4,9-diamine

9-N-dibenzofuran-2-yl-4-N-dibenzothiophen-4-yl-4-N,9-N,2-triphenylbenzo[g][1,3]benzoxazole-4,9-diamine (PubChem CID 170248032) has the molecular formula C53H33N3O2S and a molecular weight of 775.93 g/mol. Its IUPAC name is 9-N-dibenzofuran-2-yl-4-N-dibenzothiophen-4-yl-4-N,9-N,2-triphenylbenzo[g][1,3]benzoxazole-4,9-diamine.

Molecular Properties

Compound Name9-N-dibenzofuran-2-yl-4-N-dibenzothiophen-4-yl-4-N,9-N,2-triphenylbenzo[g][1,3]benzoxazole-4,9-diamine
PubChem CID170248032
Molecular FormulaC53H33N3O2S
Molecular Weight775.93 g/mol
Exact Mass775.23
IUPAC Name9-N-dibenzofuran-2-yl-4-N-dibenzothiophen-4-yl-4-N,9-N,2-triphenylbenzo[g][1,3]benzoxazole-4,9-diamine
SMILESc1ccc(-c2nc3c(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc4cccc(N(c5ccccc5)c5ccc6oc7ccccc7c6c5)c4c3o2)cc1
InChIInChI=1S/C53H33N3O2S/c1-4-16-34(17-5-1)53-54-50-45(56(37-21-8-3-9-22-37)44-27-15-25-41-40-24-11-13-29-48(40)59-52(41)44)32-35-18-14-26-43(49(35)51(50)58-53)55(36-19-6-2-7-20-36)38-30-31-47-42(33-38)39-23-10-12-28-46(39)57-47/h1-33H
InChIKeyJGKSFRKRRPRJAN-UHFFFAOYSA-N
XLogP15.85
TPSA45.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.93
LogP ≤ 515.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-N,7-N-di(dibenzofuran-2-yl)-4-N,7-N,2-triphenylbenzo[g][1,3]benzoxazole-4,7-diamine
CID 170248031
4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine
CID 170248158
N-dibenzothiophen-4-yl-N-(4-naphthalen-1-ylphenyl)-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167123941
N-dibenzothiophen-4-yl-N-(7-phenylphenanthren-2-yl)dibenzofuran-2-amine
CID 163425297
4-N-dibenzofuran-2-yl-6-N-naphthalen-1-yl-4-N,6-N,2-triphenyl-1,3-benzoxazole-4,6-diamine
CID 170247640
7-N-naphtho[1,2-b][1]benzothiol-4-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
CID 170410120
N-dibenzothiophen-4-yl-N-phenyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-amine
CID 146494386
N-dibenzofuran-3-yl-2-phenyl-N-(4-phenylphenyl)benzo[g][1,3]benzoxazol-4-amine
CID 170023425
7-N-dibenzofuran-2-yl-8-N-dibenzothiophen-4-yl-7-N,8-N-diphenylnaphtho[1,2-b][1]benzofuran-7,8-diamine
CID 169293392
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-dibenzothiophen-4-yldibenzofuran-2-amine
CID 167182355
N-dibenzothiophen-4-yl-N-(5-naphthalen-2-yl-2-phenylphenyl)dibenzofuran-2-amine
CID 167236480
N-dibenzothiophen-4-yl-6-phenyl-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-2-amine
CID 165062465

Frequently Asked Questions

What is the IUPAC name of 9-N-dibenzofuran-2-yl-4-N-dibenzothiophen-4-yl-4-N,9-N,2-triphenylbenzo[g][1,3]benzoxazole-4,9-diamine?
The IUPAC name of 9-N-dibenzofuran-2-yl-4-N-dibenzothiophen-4-yl-4-N,9-N,2-triphenylbenzo[g][1,3]benzoxazole-4,9-diamine (CID 170248032) is 9-N-dibenzofuran-2-yl-4-N-dibenzothiophen-4-yl-4-N,9-N,2-triphenylbenzo[g][1,3]benzoxazole-4,9-diamine.
What is the SMILES notation for 9-N-dibenzofuran-2-yl-4-N-dibenzothiophen-4-yl-4-N,9-N,2-triphenylbenzo[g][1,3]benzoxazole-4,9-diamine?
The canonical SMILES for 9-N-dibenzofuran-2-yl-4-N-dibenzothiophen-4-yl-4-N,9-N,2-triphenylbenzo[g][1,3]benzoxazole-4,9-diamine is c1ccc(-c2nc3c(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc4cccc(N(c5ccccc5)c5ccc6oc7ccccc7c6c5)c4c3o2)cc1.
What is the InChIKey of 9-N-dibenzofuran-2-yl-4-N-dibenzothiophen-4-yl-4-N,9-N,2-triphenylbenzo[g][1,3]benzoxazole-4,9-diamine?
The InChIKey is JGKSFRKRRPRJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3O2S/c1-4-16-34(17-5-1)53-54-50-45(56(37-21-8-3-9-22-37)44-27-15-25-41-40-24-11-13-29-48(40)59-52(41)44)32-35-18-14-26-43(49(35)51(50)58-53)55(36-19-6-2-7-20-36)38-30-31-47-42(33-38)39-23-10-12-28-46(39)57-47/h1-33H.
What are the key properties of 9-N-dibenzofuran-2-yl-4-N-dibenzothiophen-4-yl-4-N,9-N,2-triphenylbenzo[g][1,3]benzoxazole-4,9-diamine?
9-N-dibenzofuran-2-yl-4-N-dibenzothiophen-4-yl-4-N,9-N,2-triphenylbenzo[g][1,3]benzoxazole-4,9-diamine has a molecular weight of 775.93 g/mol, XLogP of 15.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N-dibenzofuran-2-yl-4-N-dibenzothiophen-4-yl-4-N,9-N,2-triphenylbenzo[g][1,3]benzoxazole-4,9-diamine is sourced from PubChem (CID 170248032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).