N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine

C49H28N2O2S2 — CID 167123026

IUPACN-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine
SMILESc1ccc(-c2nc3cc(-c4ccc(N(c5ccc6c(c5)sc5ccccc56)c5ccc6c(c5)sc5ccccc56)cc4)c4oc5ccccc5c4c3o2)cc1
InChIInChI=1S/C49H28N2O2S2/c1-2-10-30(11-3-1)49-50-40-28-39(47-46(48(40)53-49)38-14-4-7-15-41(38)52-47)29-18-20-31(21-19-29)51(32-22-24-36-34-12-5-8-16-42(34)54-44(36)26-32)33-23-25-37-35-13-6-9-17-43(35)55-45(37)27-33/h1-28H
InChIKeyAGKQWQIBDBCXCG-UHFFFAOYSA-N
MW740.91 g/mol
LogP15.27
Rot. Bonds5

About N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine

N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine (PubChem CID 167123026) has the molecular formula C49H28N2O2S2 and a molecular weight of 740.91 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine
PubChem CID167123026
Molecular FormulaC49H28N2O2S2
Molecular Weight740.91 g/mol
Exact Mass740.16
IUPAC NameN-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine
SMILESc1ccc(-c2nc3cc(-c4ccc(N(c5ccc6c(c5)sc5ccccc56)c5ccc6c(c5)sc5ccccc56)cc4)c4oc5ccccc5c4c3o2)cc1
InChIInChI=1S/C49H28N2O2S2/c1-2-10-30(11-3-1)49-50-40-28-39(47-46(48(40)53-49)38-14-4-7-15-41(38)52-47)29-18-20-31(21-19-29)51(32-22-24-36-34-12-5-8-16-42(34)54-44(36)26-32)33-23-25-37-35-13-6-9-17-43(35)55-45(37)27-33/h1-28H
InChIKeyAGKQWQIBDBCXCG-UHFFFAOYSA-N
XLogP15.27
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.91
LogP ≤ 515.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 176785597
N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 167123231
N-dibenzothiophen-3-yl-2-phenyl-N-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 155473862
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-naphthalen-1-ylphenyl)-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 167124823
N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 167123039
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-amine
CID 170395497
N-dibenzothiophen-2-yl-N-dibenzothiophen-3-yl-2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine
CID 167125302
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
N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-yl)phenyl]aniline
CID 171411760
N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzofuran-6-ylphenyl)dibenzothiophen-3-amine
CID 170032626
N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine
CID 167127731

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine?
The IUPAC name of N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine (CID 167123026) is N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine?
The canonical SMILES for N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine is c1ccc(-c2nc3cc(-c4ccc(N(c5ccc6c(c5)sc5ccccc56)c5ccc6c(c5)sc5ccccc56)cc4)c4oc5ccccc5c4c3o2)cc1.
What is the InChIKey of N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine?
The InChIKey is AGKQWQIBDBCXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2O2S2/c1-2-10-30(11-3-1)49-50-40-28-39(47-46(48(40)53-49)38-14-4-7-15-41(38)52-47)29-18-20-31(21-19-29)51(32-22-24-36-34-12-5-8-16-42(34)54-44(36)26-32)33-23-25-37-35-13-6-9-17-43(35)55-45(37)27-33/h1-28H.
What are the key properties of N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine?
N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine has a molecular weight of 740.91 g/mol, XLogP of 15.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 167123026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).