N-(4-dibenzofuran-4-ylphenyl)-3,4-diisocyano-N-(4-pyridin-4-ylphenyl)aniline

C37H22N4O — CID 169061655

IUPACN-(4-dibenzofuran-4-ylphenyl)-3,4-diisocyano-N-(4-pyridin-4-ylphenyl)aniline
SMILES[C-]#[N+]c1ccc(N(c2ccc(-c3ccncc3)cc2)c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1[N+]#[C-]
InChIInChI=1S/C37H22N4O/c1-38-34-19-18-30(24-35(34)39-2)41(28-14-10-25(11-15-28)26-20-22-40-23-21-26)29-16-12-27(13-17-29)31-7-5-8-33-32-6-3-4-9-36(32)42-37(31)33/h3-24H
InChIKeyNCVHXBFPKLEBRJ-UHFFFAOYSA-N
MW538.61 g/mol
LogP10.89
Rot. Bonds5

About N-(4-dibenzofuran-4-ylphenyl)-3,4-diisocyano-N-(4-pyridin-4-ylphenyl)aniline

N-(4-dibenzofuran-4-ylphenyl)-3,4-diisocyano-N-(4-pyridin-4-ylphenyl)aniline (PubChem CID 169061655) has the molecular formula C37H22N4O and a molecular weight of 538.61 g/mol. Its IUPAC name is N-(4-dibenzofuran-4-ylphenyl)-3,4-diisocyano-N-(4-pyridin-4-ylphenyl)aniline.

Molecular Properties

Compound NameN-(4-dibenzofuran-4-ylphenyl)-3,4-diisocyano-N-(4-pyridin-4-ylphenyl)aniline
PubChem CID169061655
Molecular FormulaC37H22N4O
Molecular Weight538.61 g/mol
Exact Mass538.18
IUPAC NameN-(4-dibenzofuran-4-ylphenyl)-3,4-diisocyano-N-(4-pyridin-4-ylphenyl)aniline
SMILES[C-]#[N+]c1ccc(N(c2ccc(-c3ccncc3)cc2)c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1[N+]#[C-]
InChIInChI=1S/C37H22N4O/c1-38-34-19-18-30(24-35(34)39-2)41(28-14-10-25(11-15-28)26-20-22-40-23-21-26)29-16-12-27(13-17-29)31-7-5-8-33-32-6-3-4-9-36(32)42-37(31)33/h3-24H
InChIKeyNCVHXBFPKLEBRJ-UHFFFAOYSA-N
XLogP10.89
TPSA37.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-dibenzofuran-4-yl-N-(3,4-diisocyanophenyl)anilino)-5-isocyanobenzonitrile
CID 169061326
1-N,4-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine;4-N-(4-dibenzofuran-4-ylphenyl)-1-N-[4-[4-(N-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;N-(4-dibenzofuran-4-ylphenyl)-4-[4-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]phenyl]-N-phenylaniline;4-[4-[N-(4-dibenzofuran-4-ylphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 167553634
1-N,4-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59022075
4-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-phenylaniline
CID 59022085
3-dibenzofuran-4-yl-N,N-bis[4-(4-phenylphenyl)phenyl]aniline
CID 59136968
N-[4-([1]benzofuro[2,3-c]pyridin-8-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 166861741
N-[4-(1,3-benzothiazol-2-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-4-pyridin-4-ylaniline
CID 169061430
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)naphthalen-2-amine
CID 118405762
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]dibenzofuran-3-amine
CID 70808580
N-(4-dibenzofuran-4-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline
CID 58113345
4-N-(4-dibenzofuran-2-ylphenyl)-4-N-(4-dibenzofuran-4-ylphenyl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 58510699
3-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-fluorophenyl)phenyl]aniline
CID 118428371

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-3,4-diisocyano-N-(4-pyridin-4-ylphenyl)aniline?
The IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-3,4-diisocyano-N-(4-pyridin-4-ylphenyl)aniline (CID 169061655) is N-(4-dibenzofuran-4-ylphenyl)-3,4-diisocyano-N-(4-pyridin-4-ylphenyl)aniline.
What is the SMILES notation for N-(4-dibenzofuran-4-ylphenyl)-3,4-diisocyano-N-(4-pyridin-4-ylphenyl)aniline?
The canonical SMILES for N-(4-dibenzofuran-4-ylphenyl)-3,4-diisocyano-N-(4-pyridin-4-ylphenyl)aniline is [C-]#[N+]c1ccc(N(c2ccc(-c3ccncc3)cc2)c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1[N+]#[C-].
What is the InChIKey of N-(4-dibenzofuran-4-ylphenyl)-3,4-diisocyano-N-(4-pyridin-4-ylphenyl)aniline?
The InChIKey is NCVHXBFPKLEBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4O/c1-38-34-19-18-30(24-35(34)39-2)41(28-14-10-25(11-15-28)26-20-22-40-23-21-26)29-16-12-27(13-17-29)31-7-5-8-33-32-6-3-4-9-36(32)42-37(31)33/h3-24H.
What are the key properties of N-(4-dibenzofuran-4-ylphenyl)-3,4-diisocyano-N-(4-pyridin-4-ylphenyl)aniline?
N-(4-dibenzofuran-4-ylphenyl)-3,4-diisocyano-N-(4-pyridin-4-ylphenyl)aniline has a molecular weight of 538.61 g/mol, XLogP of 10.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzofuran-4-ylphenyl)-3,4-diisocyano-N-(4-pyridin-4-ylphenyl)aniline is sourced from PubChem (CID 169061655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).