N-phenanthren-4-yl-N-phenanthren-9-yl-4-(4-phenylphenyl)dibenzofuran-1-amine

C52H33NO — CID 176820452

IUPACN-phenanthren-4-yl-N-phenanthren-9-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4cc5ccccc5c5ccccc45)c4cccc5ccc6ccccc6c45)c4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C52H33NO/c1-2-13-34(14-3-1)35-25-27-37(28-26-35)42-31-32-47(51-45-22-10-11-24-49(45)54-52(42)51)53(46-23-12-17-38-30-29-36-15-4-7-19-41(36)50(38)46)48-33-39-16-5-6-18-40(39)43-20-8-9-21-44(43)48/h1-33H
InChIKeyHRDBTRUDCUNFNX-UHFFFAOYSA-N
MW687.84 g/mol
LogP15.00
Rot. Bonds5

About N-phenanthren-4-yl-N-phenanthren-9-yl-4-(4-phenylphenyl)dibenzofuran-1-amine

N-phenanthren-4-yl-N-phenanthren-9-yl-4-(4-phenylphenyl)dibenzofuran-1-amine (PubChem CID 176820452) has the molecular formula C52H33NO and a molecular weight of 687.84 g/mol. Its IUPAC name is N-phenanthren-4-yl-N-phenanthren-9-yl-4-(4-phenylphenyl)dibenzofuran-1-amine.

Molecular Properties

Compound NameN-phenanthren-4-yl-N-phenanthren-9-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
PubChem CID176820452
Molecular FormulaC52H33NO
Molecular Weight687.84 g/mol
Exact Mass687.26
IUPAC NameN-phenanthren-4-yl-N-phenanthren-9-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4cc5ccccc5c5ccccc45)c4cccc5ccc6ccccc6c45)c4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C52H33NO/c1-2-13-34(14-3-1)35-25-27-37(28-26-35)42-31-32-47(51-45-22-10-11-24-49(45)54-52(42)51)53(46-23-12-17-38-30-29-36-15-4-7-19-41(36)50(38)46)48-33-39-16-5-6-18-40(39)43-20-8-9-21-44(43)48/h1-33H
InChIKeyHRDBTRUDCUNFNX-UHFFFAOYSA-N
XLogP15.00
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-phenanthren-2-yl-N-phenanthren-4-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176821172
N-(2,5-diphenylphenyl)-N-phenanthren-1-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820901
N-phenanthren-2-yl-N-phenanthren-9-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820506
N-phenanthren-1-yl-N-(6-phenyldibenzofuran-1-yl)-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820912
N-phenanthren-1-yl-4-phenyl-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820432
N-dibenzofuran-1-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine
CID 176821060
N-phenanthren-9-yl-4-phenyl-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069460
N-phenanthren-2-yl-N-phenanthren-9-yl-4-phenyldibenzofuran-1-amine
CID 176820953
4-naphthalen-1-yl-N-phenanthren-1-yl-N-phenanthren-9-yldibenzofuran-1-amine
CID 176821108
N-[4-(2,5-diphenylphenyl)phenyl]-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine
CID 176820885
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-4-yl-4-phenyldibenzofuran-1-amine
CID 176821420
N,N-di(phenanthren-2-yl)-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820562

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-4-yl-N-phenanthren-9-yl-4-(4-phenylphenyl)dibenzofuran-1-amine?
The IUPAC name of N-phenanthren-4-yl-N-phenanthren-9-yl-4-(4-phenylphenyl)dibenzofuran-1-amine (CID 176820452) is N-phenanthren-4-yl-N-phenanthren-9-yl-4-(4-phenylphenyl)dibenzofuran-1-amine.
What is the SMILES notation for N-phenanthren-4-yl-N-phenanthren-9-yl-4-(4-phenylphenyl)dibenzofuran-1-amine?
The canonical SMILES for N-phenanthren-4-yl-N-phenanthren-9-yl-4-(4-phenylphenyl)dibenzofuran-1-amine is c1ccc(-c2ccc(-c3ccc(N(c4cc5ccccc5c5ccccc45)c4cccc5ccc6ccccc6c45)c4c3oc3ccccc34)cc2)cc1.
What is the InChIKey of N-phenanthren-4-yl-N-phenanthren-9-yl-4-(4-phenylphenyl)dibenzofuran-1-amine?
The InChIKey is HRDBTRUDCUNFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33NO/c1-2-13-34(14-3-1)35-25-27-37(28-26-35)42-31-32-47(51-45-22-10-11-24-49(45)54-52(42)51)53(46-23-12-17-38-30-29-36-15-4-7-19-41(36)50(38)46)48-33-39-16-5-6-18-40(39)43-20-8-9-21-44(43)48/h1-33H.
What are the key properties of N-phenanthren-4-yl-N-phenanthren-9-yl-4-(4-phenylphenyl)dibenzofuran-1-amine?
N-phenanthren-4-yl-N-phenanthren-9-yl-4-(4-phenylphenyl)dibenzofuran-1-amine has a molecular weight of 687.84 g/mol, XLogP of 15.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-4-yl-N-phenanthren-9-yl-4-(4-phenylphenyl)dibenzofuran-1-amine is sourced from PubChem (CID 176820452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).