2-bromo-N,N-di(dibenzothiophen-2-yl)dibenzofuran-4-amine;buta-1,3-diene;ethane

C42H32BrNOS2 — CID 145129775

IUPAC2-bromo-N,N-di(dibenzothiophen-2-yl)dibenzofuran-4-amine;buta-1,3-diene;ethane
SMILESBrc1cc(N(c2ccc3sc4ccccc4c3c2)c2ccc3sc4ccccc4c3c2)c2oc3ccccc3c2c1.C=CC=C.CC
InChIInChI=1S/C36H20BrNOS2.C4H6.C2H6/c37-21-17-29-24-7-1-4-10-31(24)39-36(29)30(18-21)38(22-13-15-34-27(19-22)25-8-2-5-11-32(25)40-34)23-14-16-35-28(20-23)26-9-3-6-12-33(26)41-35;1-3-4-2;1-2/h1-20H;3-4H,1-2H2;1-2H3
InChIKeyOTJQPUMGSJPRAO-UHFFFAOYSA-N
MW710.76 g/mol
LogP14.94
Rot. Bonds4

About 2-bromo-N,N-di(dibenzothiophen-2-yl)dibenzofuran-4-amine;buta-1,3-diene;ethane

2-bromo-N,N-di(dibenzothiophen-2-yl)dibenzofuran-4-amine;buta-1,3-diene;ethane (PubChem CID 145129775) has the molecular formula C42H32BrNOS2 and a molecular weight of 710.76 g/mol. Its IUPAC name is 2-bromo-N,N-di(dibenzothiophen-2-yl)dibenzofuran-4-amine;buta-1,3-diene;ethane.

Molecular Properties

Compound Name2-bromo-N,N-di(dibenzothiophen-2-yl)dibenzofuran-4-amine;buta-1,3-diene;ethane
PubChem CID145129775
Molecular FormulaC42H32BrNOS2
Molecular Weight710.76 g/mol
Exact Mass709.11
IUPAC Name2-bromo-N,N-di(dibenzothiophen-2-yl)dibenzofuran-4-amine;buta-1,3-diene;ethane
SMILESBrc1cc(N(c2ccc3sc4ccccc4c3c2)c2ccc3sc4ccccc4c3c2)c2oc3ccccc3c2c1.C=CC=C.CC
InChIInChI=1S/C36H20BrNOS2.C4H6.C2H6/c37-21-17-29-24-7-1-4-10-31(24)39-36(29)30(18-21)38(22-13-15-34-27(19-22)25-8-2-5-11-32(25)40-34)23-14-16-35-28(20-23)26-9-3-6-12-33(26)41-35;1-3-4-2;1-2/h1-20H;3-4H,1-2H2;1-2H3
InChIKeyOTJQPUMGSJPRAO-UHFFFAOYSA-N
XLogP14.94
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.76
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-dibenzothiophen-2-yl-N-phenyldibenzofuran-4-amine
CID 122462886
N-dibenzothiophen-2-yl-2-[dibenzothiophen-2-yl-(4-phenylphenyl)methyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 138747013
N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine
CID 146494934
5-N,19-N-di(dibenzofuran-2-yl)-5-N,19-N-di(dibenzofuran-4-yl)-23-thiahexacyclo[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(22),18,20-dodecaene-5,19-diamine
CID 146494248
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-6-amine
CID 170032563
4-N-dibenzothiophen-2-yl-4-N-phenyl-1-N,1-N-bis(4-phenylphenyl)dibenzofuran-1,4-diamine
CID 170043743
N-dibenzothiophen-2-yl-N-(9,9-diphenylfluoren-3-yl)dibenzofuran-4-amine
CID 121424840
3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
CID 134198268
N-(7-carbazol-9-yl-9,9-dimethylfluoren-2-yl)-N-dibenzothiophen-2-yldibenzofuran-4-amine
CID 121329664
N-dibenzothiophen-2-yl-N-[2-(4-phenylphenyl)phenyl]dibenzofuran-4-amine;N-dibenzothiophen-2-yl-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-4-amine;N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-amine;N-dibenzothiophen-2-yl-N-(4-triphenylen-2-ylphenyl)dibenzofuran-4-amine
CID 163977940
4-N,4-N-diphenyl-2-N-[2-(N-phenylanilino)dibenzothiophen-4-yl]-2-N-(4-phenylphenyl)dibenzofuran-2,4-diamine
CID 146550866
2-N-dibenzothiophen-1-yl-2-N-phenyl-4-N,4-N-bis(4-phenylphenyl)dibenzofuran-2,4-diamine
CID 170044035

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-di(dibenzothiophen-2-yl)dibenzofuran-4-amine;buta-1,3-diene;ethane?
The IUPAC name of 2-bromo-N,N-di(dibenzothiophen-2-yl)dibenzofuran-4-amine;buta-1,3-diene;ethane (CID 145129775) is 2-bromo-N,N-di(dibenzothiophen-2-yl)dibenzofuran-4-amine;buta-1,3-diene;ethane.
What is the SMILES notation for 2-bromo-N,N-di(dibenzothiophen-2-yl)dibenzofuran-4-amine;buta-1,3-diene;ethane?
The canonical SMILES for 2-bromo-N,N-di(dibenzothiophen-2-yl)dibenzofuran-4-amine;buta-1,3-diene;ethane is Brc1cc(N(c2ccc3sc4ccccc4c3c2)c2ccc3sc4ccccc4c3c2)c2oc3ccccc3c2c1.C=CC=C.CC.
What is the InChIKey of 2-bromo-N,N-di(dibenzothiophen-2-yl)dibenzofuran-4-amine;buta-1,3-diene;ethane?
The InChIKey is OTJQPUMGSJPRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20BrNOS2.C4H6.C2H6/c37-21-17-29-24-7-1-4-10-31(24)39-36(29)30(18-21)38(22-13-15-34-27(19-22)25-8-2-5-11-32(25)40-34)23-14-16-35-28(20-23)26-9-3-6-12-33(26)41-35;1-3-4-2;1-2/h1-20H;3-4H,1-2H2;1-2H3.
What are the key properties of 2-bromo-N,N-di(dibenzothiophen-2-yl)dibenzofuran-4-amine;buta-1,3-diene;ethane?
2-bromo-N,N-di(dibenzothiophen-2-yl)dibenzofuran-4-amine;buta-1,3-diene;ethane has a molecular weight of 710.76 g/mol, XLogP of 14.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N-di(dibenzothiophen-2-yl)dibenzofuran-4-amine;buta-1,3-diene;ethane is sourced from PubChem (CID 145129775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).