3-[2-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]anilino]-5-dibenzofuran-4-ylphenyl]benzonitrile

C46H37N5O — CID 121322601

IUPAC3-[2-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]anilino]-5-dibenzofuran-4-ylphenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3cccc4c3oc3ccccc34)ccc2Nc2ccc(CN(Cc3ccccc3)NC(N)c3ccccc3)cc2)c1
InChIInChI=1S/C46H37N5O/c47-29-34-13-9-16-36(27-34)42-28-37(39-18-10-19-41-40-17-7-8-20-44(40)52-45(39)41)23-26-43(42)49-38-24-21-33(22-25-38)31-51(30-32-11-3-1-4-12-32)50-46(48)35-14-5-2-6-15-35/h1-28,46,49-50H,30-31,48H2
InChIKeyLYQSSSTZFQVYSL-UHFFFAOYSA-N
MW675.84 g/mol
LogP10.70
Rot. Bonds11

About 3-[2-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]anilino]-5-dibenzofuran-4-ylphenyl]benzonitrile

3-[2-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]anilino]-5-dibenzofuran-4-ylphenyl]benzonitrile (PubChem CID 121322601) has the molecular formula C46H37N5O and a molecular weight of 675.84 g/mol. Its IUPAC name is 3-[2-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]anilino]-5-dibenzofuran-4-ylphenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]anilino]-5-dibenzofuran-4-ylphenyl]benzonitrile
PubChem CID121322601
Molecular FormulaC46H37N5O
Molecular Weight675.84 g/mol
Exact Mass675.30
IUPAC Name3-[2-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]anilino]-5-dibenzofuran-4-ylphenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3cccc4c3oc3ccccc34)ccc2Nc2ccc(CN(Cc3ccccc3)NC(N)c3ccccc3)cc2)c1
InChIInChI=1S/C46H37N5O/c47-29-34-13-9-16-36(27-34)42-28-37(39-18-10-19-41-40-17-7-8-20-44(40)52-45(39)41)23-26-43(42)49-38-24-21-33(22-25-38)31-51(30-32-11-3-1-4-12-32)50-46(48)35-14-5-2-6-15-35/h1-28,46,49-50H,30-31,48H2
InChIKeyLYQSSSTZFQVYSL-UHFFFAOYSA-N
XLogP10.70
TPSA90.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.84
LogP ≤ 510.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]phenyl]-2-phenyl-5-(6-phenyldibenzothiophen-4-yl)aniline
CID 118534499
3-(6-dibenzofuran-4-yldibenzofuran-4-yl)benzonitrile
CID 146266788
3-[4-anilino-3-(3-dibenzofuran-4-ylphenyl)phenyl]-5-(9-phenylcarbazol-3-yl)benzonitrile
CID 121262064
6-(3-dibenzofuran-4-ylphenyl)dibenzofuran-2-carbonitrile
CID 121298243
4-(3-dibenzofuran-4-ylphenyl)benzonitrile
CID 90393148
2-(3-cyanophenyl)-4-dibenzofuran-2-yl-6-dibenzofuran-4-ylbenzonitrile
CID 146355229
3-(3-dibenzofuran-3-yl-5-dibenzofuran-4-ylphenyl)benzonitrile
CID 146354479
6-[3-(3-cyanophenyl)-5-dibenzofuran-3-ylphenyl]dibenzofuran-2-carbonitrile
CID 146355274
3-dibenzofuran-4-yl-5-[3-[4-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]benzonitrile
CID 90393086
3-dibenzofuran-4-yl-5-[3-[3-[3-(4-dibenzofuran-4-ylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 90393083
2-(4-dibenzofuran-4-ylphenyl)-4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazine;2-[3,5-di(dibenzofuran-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;3-[4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 159714713
3-(3-naphtho[1,2-b][1]benzofuran-5-ylphenyl)benzonitrile
CID 70847305

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]anilino]-5-dibenzofuran-4-ylphenyl]benzonitrile?
The IUPAC name of 3-[2-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]anilino]-5-dibenzofuran-4-ylphenyl]benzonitrile (CID 121322601) is 3-[2-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]anilino]-5-dibenzofuran-4-ylphenyl]benzonitrile.
What is the SMILES notation for 3-[2-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]anilino]-5-dibenzofuran-4-ylphenyl]benzonitrile?
The canonical SMILES for 3-[2-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]anilino]-5-dibenzofuran-4-ylphenyl]benzonitrile is N#Cc1cccc(-c2cc(-c3cccc4c3oc3ccccc34)ccc2Nc2ccc(CN(Cc3ccccc3)NC(N)c3ccccc3)cc2)c1.
What is the InChIKey of 3-[2-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]anilino]-5-dibenzofuran-4-ylphenyl]benzonitrile?
The InChIKey is LYQSSSTZFQVYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37N5O/c47-29-34-13-9-16-36(27-34)42-28-37(39-18-10-19-41-40-17-7-8-20-44(40)52-45(39)41)23-26-43(42)49-38-24-21-33(22-25-38)31-51(30-32-11-3-1-4-12-32)50-46(48)35-14-5-2-6-15-35/h1-28,46,49-50H,30-31,48H2.
What are the key properties of 3-[2-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]anilino]-5-dibenzofuran-4-ylphenyl]benzonitrile?
3-[2-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]anilino]-5-dibenzofuran-4-ylphenyl]benzonitrile has a molecular weight of 675.84 g/mol, XLogP of 10.70, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[[[amino(phenyl)methyl]amino]-benzylamino]methyl]anilino]-5-dibenzofuran-4-ylphenyl]benzonitrile is sourced from PubChem (CID 121322601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).