4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine

C55H35N3OS2 — CID 170248158

IUPAC4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine
SMILESc1ccc(-c2ccc(N(c3cc(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc4oc(-c5ccccc5)nc34)c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C55H35N3OS2/c1-4-16-36(17-5-1)37-30-32-40(33-31-37)58(47-27-15-25-45-43-23-11-13-29-51(43)61-54(45)47)48-34-41(35-49-52(48)56-55(59-49)38-18-6-2-7-19-38)57(39-20-8-3-9-21-39)46-26-14-24-44-42-22-10-12-28-50(42)60-53(44)46/h1-35H
InChIKeyFKVMFNLQDKRWQA-UHFFFAOYSA-N
MW818.04 g/mol
LogP16.84
Rot. Bonds8

About 4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine

4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine (PubChem CID 170248158) has the molecular formula C55H35N3OS2 and a molecular weight of 818.04 g/mol. Its IUPAC name is 4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine
PubChem CID170248158
Molecular FormulaC55H35N3OS2
Molecular Weight818.04 g/mol
Exact Mass817.22
IUPAC Name4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine
SMILESc1ccc(-c2ccc(N(c3cc(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc4oc(-c5ccccc5)nc34)c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C55H35N3OS2/c1-4-16-36(17-5-1)37-30-32-40(33-31-37)58(47-27-15-25-45-43-23-11-13-29-51(43)61-54(45)47)48-34-41(35-49-52(48)56-55(59-49)38-18-6-2-7-19-38)57(39-20-8-3-9-21-39)46-26-14-24-44-42-22-10-12-28-50(42)60-53(44)46/h1-35H
InChIKeyFKVMFNLQDKRWQA-UHFFFAOYSA-N
XLogP16.84
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.04
LogP ≤ 516.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-dibenzothiophen-4-yl-4-N,7-N,7-N,2-tetraphenylbenzo[f][1,3]benzoxazole-4,7-diamine
CID 170247988
6-N-dibenzofuran-1-yl-4-N,4-N,6-N,2-tetraphenyl-1,3-benzoxazole-4,6-diamine
CID 170247666
N-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 90350977
9-N-dibenzothiophen-4-yl-11-N-phenyl-9-N,11-N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9,11-diamine
CID 166856138
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
CID 171455178
2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411790
N-[4-[4-(N-[4-[4-(N-dibenzothiophen-4-ylanilino)phenyl]phenyl]anilino)phenyl]phenyl]-N-phenyldibenzothiophen-4-amine
CID 147452405
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
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-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 176631678
4-N-dibenzofuran-2-yl-6-N-naphthalen-1-yl-4-N,6-N,2-triphenyl-1,3-benzoxazole-4,6-diamine
CID 170247640
4-N-dibenzofuran-2-yl-6-N,6-N,2-triphenyl-4-N-(3-phenylphenyl)-1,3-benzoxazole-4,6-diamine
CID 170247586

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine?
The IUPAC name of 4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine (CID 170248158) is 4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine.
What is the SMILES notation for 4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine?
The canonical SMILES for 4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine is c1ccc(-c2ccc(N(c3cc(N(c4ccccc4)c4cccc5c4sc4ccccc45)cc4oc(-c5ccccc5)nc34)c3cccc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of 4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine?
The InChIKey is FKVMFNLQDKRWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3OS2/c1-4-16-36(17-5-1)37-30-32-40(33-31-37)58(47-27-15-25-45-43-23-11-13-29-51(43)61-54(45)47)48-34-41(35-49-52(48)56-55(59-49)38-18-6-2-7-19-38)57(39-20-8-3-9-21-39)46-26-14-24-44-42-22-10-12-28-50(42)60-53(44)46/h1-35H.
What are the key properties of 4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine?
4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine has a molecular weight of 818.04 g/mol, XLogP of 16.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-di(dibenzothiophen-4-yl)-6-N,2-diphenyl-4-N-(4-phenylphenyl)-1,3-benzoxazole-4,6-diamine is sourced from PubChem (CID 170248158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).