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

C49H30N2O2S — CID 167127743

IUPACN-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2nc3cc4c(cc3o2)oc2cccc(-c3ccc(N(c5ccc6c(c5)sc5ccccc56)c5ccccc5-c5ccccc5)cc3)c24)cc1
InChIInChI=1S/C49H30N2O2S/c1-3-12-31(13-4-1)36-16-7-9-19-42(36)51(35-26-27-39-38-17-8-10-21-46(38)54-47(39)28-35)34-24-22-32(23-25-34)37-18-11-20-43-48(37)40-29-41-45(30-44(40)52-43)53-49(50-41)33-14-5-2-6-15-33/h1-30H
InChIKeyLNKGEISFJVNTAB-UHFFFAOYSA-N
MW710.86 g/mol
LogP14.57
Rot. Bonds6

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

N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 167127743) has the molecular formula C49H30N2O2S and a molecular weight of 710.86 g/mol. Its IUPAC name is N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine
PubChem CID167127743
Molecular FormulaC49H30N2O2S
Molecular Weight710.86 g/mol
Exact Mass710.20
IUPAC NameN-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2nc3cc4c(cc3o2)oc2cccc(-c3ccc(N(c5ccc6c(c5)sc5ccccc56)c5ccccc5-c5ccccc5)cc3)c24)cc1
InChIInChI=1S/C49H30N2O2S/c1-3-12-31(13-4-1)36-16-7-9-19-42(36)51(35-26-27-39-38-17-8-10-21-46(38)54-47(39)28-35)34-24-22-32(23-25-34)37-18-11-20-43-48(37)40-29-41-45(30-44(40)52-43)53-49(50-41)33-14-5-2-6-15-33/h1-30H
InChIKeyLNKGEISFJVNTAB-UHFFFAOYSA-N
XLogP14.57
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.86
LogP ≤ 514.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-N-(2-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine
CID 171455965
N-(9,9-dimethylfluoren-4-yl)-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-2-amine
CID 167127556
N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)phenanthren-2-amine
CID 167128485
N-(9,9-dimethylfluoren-3-yl)-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine
CID 167129229
2-phenyl-N-(4-phenylphenyl)-N-[2-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-f][1,3]benzoxazol-6-amine
CID 167128133
2-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167127101
N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-7-yl)phenyl]-N,2-bis(4-phenylphenyl)aniline
CID 167127227
N-dibenzofuran-3-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]dibenzofuran-3-amine;N-naphthalen-1-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]dibenzofuran-3-amine;N-naphthalen-1-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine;N-[4-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine;N-[4-(8-phenylnaphthalen-1-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 161336699
N-phenyl-4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167127239
9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 177081805
N-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine
CID 171456518
5-N-[4-(1,3-benzoxazol-2-yl)phenyl]-5-N,9-N-diphenyl-9-N-(2-phenylphenyl)naphtho[2,1-b][1]benzothiole-5,9-diamine
CID 177116840

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine (CID 167127743) is N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine is c1ccc(-c2nc3cc4c(cc3o2)oc2cccc(-c3ccc(N(c5ccc6c(c5)sc5ccccc56)c5ccccc5-c5ccccc5)cc3)c24)cc1.
What is the InChIKey of N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is LNKGEISFJVNTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2O2S/c1-3-12-31(13-4-1)36-16-7-9-19-42(36)51(35-26-27-39-38-17-8-10-21-46(38)54-47(39)28-35)34-24-22-32(23-25-34)37-18-11-20-43-48(37)40-29-41-45(30-44(40)52-43)53-49(50-41)33-14-5-2-6-15-33/h1-30H.
What are the key properties of N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine?
N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 710.86 g/mol, XLogP of 14.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 167127743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).