[4-(N-[4-(N-dibenzofuran-2-ylanilino)phenyl]anilino)phenyl] cyanate

C37H25N3O2 — CID 118068118

IUPAC[4-(N-[4-(N-dibenzofuran-2-ylanilino)phenyl]anilino)phenyl] cyanate
SMILESN#COc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc4oc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C37H25N3O2/c38-26-41-33-22-19-31(20-23-33)39(27-9-3-1-4-10-27)29-15-17-30(18-16-29)40(28-11-5-2-6-12-28)32-21-24-37-35(25-32)34-13-7-8-14-36(34)42-37/h1-25H
InChIKeyICHZSYHDTUDUPY-UHFFFAOYSA-N
MW543.63 g/mol
LogP10.39
Rot. Bonds7

About [4-(N-[4-(N-dibenzofuran-2-ylanilino)phenyl]anilino)phenyl] cyanate

[4-(N-[4-(N-dibenzofuran-2-ylanilino)phenyl]anilino)phenyl] cyanate (PubChem CID 118068118) has the molecular formula C37H25N3O2 and a molecular weight of 543.63 g/mol. Its IUPAC name is [4-(N-[4-(N-dibenzofuran-2-ylanilino)phenyl]anilino)phenyl] cyanate.

Molecular Properties

Compound Name[4-(N-[4-(N-dibenzofuran-2-ylanilino)phenyl]anilino)phenyl] cyanate
PubChem CID118068118
Molecular FormulaC37H25N3O2
Molecular Weight543.63 g/mol
Exact Mass543.19
IUPAC Name[4-(N-[4-(N-dibenzofuran-2-ylanilino)phenyl]anilino)phenyl] cyanate
SMILESN#COc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc4oc5ccccc5c4c3)cc2)cc1
InChIInChI=1S/C37H25N3O2/c38-26-41-33-22-19-31(20-23-33)39(27-9-3-1-4-10-27)29-15-17-30(18-16-29)40(28-11-5-2-6-12-28)32-21-24-37-35(25-32)34-13-7-8-14-36(34)42-37/h1-25H
InChIKeyICHZSYHDTUDUPY-UHFFFAOYSA-N
XLogP10.39
TPSA52.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N,N-diphenyldibenzofuran-2-amine
CID 58038469
N-phenyl-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]dibenzofuran-2-amine
CID 174245859
N-(4-dibenzofuran-2-ylphenyl)-N-phenyldibenzofuran-2-amine
CID 90350985
1-N-dibenzofuran-2-yl-3-N-dibenzofuran-3-yl-3-N-[3-(N-dibenzofuran-2-ylanilino)phenyl]-1-N-phenylbenzene-1,3-diamine
CID 134198303
N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 118405736
6-N,17-N-di(dibenzofuran-2-yl)-6-N,17-N-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,17-diamine
CID 166032207
2-N-dibenzofuran-3-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzofuran-2,7-diamine
CID 146576058
8-N-dibenzofuran-3-yl-2-N,8-N-diphenyl-2-N-(4-phenylphenyl)dibenzofuran-2,8-diamine
CID 146576028
3-N-dibenzofuran-2-yl-1-N,1-N,3-N,5-N,5-N-pentakis(4-phenylphenyl)benzene-1,3,5-triamine
CID 118605058
2-N,8-N-diphenyl-8-N-[4-(N-phenylanilino)naphthalen-1-yl]-2-N-[4-(N-phenylanilino)phenyl]dibenzofuran-2,8-diamine
CID 145264526
N-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]dibenzofuran-2-amine
CID 164748014
2-N,8-N-diphenyl-2-N,8-N-bis[4-(N-(4-phenylphenyl)anilino)phenyl]dibenzofuran-2,8-diamine
CID 145264524

Frequently Asked Questions

What is the IUPAC name of [4-(N-[4-(N-dibenzofuran-2-ylanilino)phenyl]anilino)phenyl] cyanate?
The IUPAC name of [4-(N-[4-(N-dibenzofuran-2-ylanilino)phenyl]anilino)phenyl] cyanate (CID 118068118) is [4-(N-[4-(N-dibenzofuran-2-ylanilino)phenyl]anilino)phenyl] cyanate.
What is the SMILES notation for [4-(N-[4-(N-dibenzofuran-2-ylanilino)phenyl]anilino)phenyl] cyanate?
The canonical SMILES for [4-(N-[4-(N-dibenzofuran-2-ylanilino)phenyl]anilino)phenyl] cyanate is N#COc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccc4oc5ccccc5c4c3)cc2)cc1.
What is the InChIKey of [4-(N-[4-(N-dibenzofuran-2-ylanilino)phenyl]anilino)phenyl] cyanate?
The InChIKey is ICHZSYHDTUDUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N3O2/c38-26-41-33-22-19-31(20-23-33)39(27-9-3-1-4-10-27)29-15-17-30(18-16-29)40(28-11-5-2-6-12-28)32-21-24-37-35(25-32)34-13-7-8-14-36(34)42-37/h1-25H.
What are the key properties of [4-(N-[4-(N-dibenzofuran-2-ylanilino)phenyl]anilino)phenyl] cyanate?
[4-(N-[4-(N-dibenzofuran-2-ylanilino)phenyl]anilino)phenyl] cyanate has a molecular weight of 543.63 g/mol, XLogP of 10.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-[4-(N-dibenzofuran-2-ylanilino)phenyl]anilino)phenyl] cyanate is sourced from PubChem (CID 118068118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).