2-[2-(2-methylphenyl)dibenzofuran-3-yl]-9-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine

C51H33NO2 — CID 166775595

IUPAC2-[2-(2-methylphenyl)dibenzofuran-3-yl]-9-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine
SMILESCc1ccccc1-c1cc2c(cc1-c1ccc3oc4cccc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c4c3c1N)oc1ccccc12
InChIInChI=1S/C51H33NO2/c1-30-11-2-4-13-34(30)42-28-44-39-17-8-9-19-45(39)53-48(44)29-43(42)40-25-26-47-50(51(40)52)49-36(18-10-20-46(49)54-47)31-21-23-32(24-22-31)41-27-33-12-3-5-14-35(33)37-15-6-7-16-38(37)41/h2-29H,52H2,1H3
InChIKeyCOJQRBDAAADBJS-UHFFFAOYSA-N
MW691.83 g/mol
LogP14.35
Rot. Bonds4

About 2-[2-(2-methylphenyl)dibenzofuran-3-yl]-9-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine

2-[2-(2-methylphenyl)dibenzofuran-3-yl]-9-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine (PubChem CID 166775595) has the molecular formula C51H33NO2 and a molecular weight of 691.83 g/mol. Its IUPAC name is 2-[2-(2-methylphenyl)dibenzofuran-3-yl]-9-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine.

Molecular Properties

Compound Name2-[2-(2-methylphenyl)dibenzofuran-3-yl]-9-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine
PubChem CID166775595
Molecular FormulaC51H33NO2
Molecular Weight691.83 g/mol
Exact Mass691.25
IUPAC Name2-[2-(2-methylphenyl)dibenzofuran-3-yl]-9-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine
SMILESCc1ccccc1-c1cc2c(cc1-c1ccc3oc4cccc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c4c3c1N)oc1ccccc12
InChIInChI=1S/C51H33NO2/c1-30-11-2-4-13-34(30)42-28-44-39-17-8-9-19-45(39)53-48(44)29-43(42)40-25-26-47-50(51(40)52)49-36(18-10-20-46(49)54-47)31-21-23-32(24-22-31)41-27-33-12-3-5-14-35(33)37-15-6-7-16-38(37)41/h2-29H,52H2,1H3
InChIKeyCOJQRBDAAADBJS-UHFFFAOYSA-N
XLogP14.35
TPSA52.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.83
LogP ≤ 514.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[2-(2-methylphenyl)dibenzofuran-3-yl]-9-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methylphenyl)dibenzofuran
CID 118188503
16,25-dimethyl-17,24-bis(2-methylphenyl)-5,36-dioxanonacyclo[25.11.0.02,14.04,12.06,11.015,20.021,26.029,37.030,35]octatriaconta-1(27),2(14),3,6,8,10,12,15(20),16,18,21(26),22,24,28,30,32,34,37-octadecaene
CID 146383193
2-dibenzofuran-2-yl-4-[3-(8-phenanthren-9-yldibenzofuran-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 140946390
2-[6-(6-phenanthren-9-ylnaphthalen-2-yl)naphthalen-2-yl]dibenzofuran
CID 58569083
3-[4-(2-phenanthren-9-ylphenyl)phenyl]dibenzofuran
CID 174107449
2,4-bis(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine
CID 139304153
14-phenyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 123605957
2-dibenzofuran-2-yl-4-(7-phenanthren-9-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166741837
2-(16-dibenzofuran-2-yl-5-octacyclo[18.16.0.02,7.08,13.014,19.022,35.023,28.029,34]hexatriaconta-1(20),2(7),3,5,8,10,12,14(19),15,17,21,23,25,27,29,31,33,35-octadecaenyl)dibenzofuran
CID 134428938
1-methyl-8-(2-methyldibenzofuran-3-yl)dibenzofuran
CID 175613523
4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-2-(3-phenanthren-9-ylphenyl)-6-phenylpyrimidine;4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-2-(3-phenanthren-9-ylphenyl)-6-phenylpyrimidine;4-(4-dibenzofuran-1-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;4-(4-dibenzofuran-3-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine
CID 158640831
N-(4-dibenzofuran-1-ylphenyl)-3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)aniline
CID 142614686

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylphenyl)dibenzofuran-3-yl]-9-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine?
The IUPAC name of 2-[2-(2-methylphenyl)dibenzofuran-3-yl]-9-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine (CID 166775595) is 2-[2-(2-methylphenyl)dibenzofuran-3-yl]-9-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine.
What is the SMILES notation for 2-[2-(2-methylphenyl)dibenzofuran-3-yl]-9-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine?
The canonical SMILES for 2-[2-(2-methylphenyl)dibenzofuran-3-yl]-9-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine is Cc1ccccc1-c1cc2c(cc1-c1ccc3oc4cccc(-c5ccc(-c6cc7ccccc7c7ccccc67)cc5)c4c3c1N)oc1ccccc12.
What is the InChIKey of 2-[2-(2-methylphenyl)dibenzofuran-3-yl]-9-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine?
The InChIKey is COJQRBDAAADBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33NO2/c1-30-11-2-4-13-34(30)42-28-44-39-17-8-9-19-45(39)53-48(44)29-43(42)40-25-26-47-50(51(40)52)49-36(18-10-20-46(49)54-47)31-21-23-32(24-22-31)41-27-33-12-3-5-14-35(33)37-15-6-7-16-38(37)41/h2-29H,52H2,1H3.
What are the key properties of 2-[2-(2-methylphenyl)dibenzofuran-3-yl]-9-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine?
2-[2-(2-methylphenyl)dibenzofuran-3-yl]-9-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine has a molecular weight of 691.83 g/mol, XLogP of 14.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylphenyl)dibenzofuran-3-yl]-9-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine is sourced from PubChem (CID 166775595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).