N-[(2E,4E)-5-dibenzofuran-4-ylhexa-2,4-dien-2-yl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzofuran-3-amine

C56H39NO2 — CID 167235486

IUPACN-[(2E,4E)-5-dibenzofuran-4-ylhexa-2,4-dien-2-yl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzofuran-3-amine
SMILESC/C(=C\C=C(/C)N(c1ccc2c(c1)oc1ccccc12)c1cc(-c2cc3ccccc3c3ccccc23)ccc1-c1ccccc1)c1cccc2c1oc1ccccc12
InChIInChI=1S/C56H39NO2/c1-36(42-23-14-24-50-48-22-11-13-26-54(48)59-56(42)50)27-28-37(2)57(41-30-32-49-47-21-10-12-25-53(47)58-55(49)35-41)52-34-40(29-31-44(52)38-15-4-3-5-16-38)51-33-39-17-6-7-18-43(39)45-19-8-9-20-46(45)51/h3-35H,1-2H3/b36-27+,37-28+
InChIKeyIKYJSFNEWFGGKC-NQWAKLOSSA-N
MW757.93 g/mol
LogP16.27
Rot. Bonds7

About N-[(2E,4E)-5-dibenzofuran-4-ylhexa-2,4-dien-2-yl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzofuran-3-amine

N-[(2E,4E)-5-dibenzofuran-4-ylhexa-2,4-dien-2-yl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzofuran-3-amine (PubChem CID 167235486) has the molecular formula C56H39NO2 and a molecular weight of 757.93 g/mol. Its IUPAC name is N-[(2E,4E)-5-dibenzofuran-4-ylhexa-2,4-dien-2-yl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzofuran-3-amine.

Molecular Properties

Compound NameN-[(2E,4E)-5-dibenzofuran-4-ylhexa-2,4-dien-2-yl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzofuran-3-amine
PubChem CID167235486
Molecular FormulaC56H39NO2
Molecular Weight757.93 g/mol
Exact Mass757.30
IUPAC NameN-[(2E,4E)-5-dibenzofuran-4-ylhexa-2,4-dien-2-yl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzofuran-3-amine
SMILESC/C(=C\C=C(/C)N(c1ccc2c(c1)oc1ccccc12)c1cc(-c2cc3ccccc3c3ccccc23)ccc1-c1ccccc1)c1cccc2c1oc1ccccc12
InChIInChI=1S/C56H39NO2/c1-36(42-23-14-24-50-48-22-11-13-26-54(48)59-56(42)50)27-28-37(2)57(41-30-32-49-47-21-10-12-25-53(47)58-55(49)35-41)52-34-40(29-31-44(52)38-15-4-3-5-16-38)51-33-39-17-6-7-18-43(39)45-19-8-9-20-46(45)51/h3-35H,1-2H3/b36-27+,37-28+
InChIKeyIKYJSFNEWFGGKC-NQWAKLOSSA-N
XLogP16.27
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.93
LogP ≤ 516.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-phenanthren-9-yl-2-phenylphenyl)-N-phenyldibenzofuran-3-amine
CID 167235145
N-(3-dibenzofuran-4-ylphenyl)-5-phenanthren-9-yl-2-phenyl-N-(4-phenylphenyl)aniline
CID 167234646
N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 156577441
N-[4-[11-[(2E,4Z)-5-aminopenta-2,4-dien-2-yl]naphtho[2,1-b][1]benzofuran-6-yl]phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 156549119
N-(3-dibenzofuran-2-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzofuran-2-amine
CID 167236593
N-(4-phenanthren-9-ylphenyl)-5-phenyl-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
CID 167143588
N-dibenzofuran-3-yl-N-(4-phenanthren-9-ylphenyl)-5-phenylnaphtho[2,1-b][1]benzofuran-8-amine
CID 176808344
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-5-phenanthren-9-yl-2-phenylaniline
CID 167234101
N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-5-phenanthren-9-yl-2-phenylaniline
CID 167235395
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
CID 167277432
N-(3-dibenzofuran-4-ylphenyl)-9,9-dimethyl-N-(5-phenanthren-9-yl-2-phenylphenyl)fluoren-2-amine
CID 167233836
N-(4-phenanthren-9-yl-2-phenylphenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 154950525

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4E)-5-dibenzofuran-4-ylhexa-2,4-dien-2-yl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzofuran-3-amine?
The IUPAC name of N-[(2E,4E)-5-dibenzofuran-4-ylhexa-2,4-dien-2-yl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzofuran-3-amine (CID 167235486) is N-[(2E,4E)-5-dibenzofuran-4-ylhexa-2,4-dien-2-yl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzofuran-3-amine.
What is the SMILES notation for N-[(2E,4E)-5-dibenzofuran-4-ylhexa-2,4-dien-2-yl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzofuran-3-amine?
The canonical SMILES for N-[(2E,4E)-5-dibenzofuran-4-ylhexa-2,4-dien-2-yl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzofuran-3-amine is C/C(=C\C=C(/C)N(c1ccc2c(c1)oc1ccccc12)c1cc(-c2cc3ccccc3c3ccccc23)ccc1-c1ccccc1)c1cccc2c1oc1ccccc12.
What is the InChIKey of N-[(2E,4E)-5-dibenzofuran-4-ylhexa-2,4-dien-2-yl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzofuran-3-amine?
The InChIKey is IKYJSFNEWFGGKC-NQWAKLOSSA-N. The full InChI is InChI=1S/C56H39NO2/c1-36(42-23-14-24-50-48-22-11-13-26-54(48)59-56(42)50)27-28-37(2)57(41-30-32-49-47-21-10-12-25-53(47)58-55(49)35-41)52-34-40(29-31-44(52)38-15-4-3-5-16-38)51-33-39-17-6-7-18-43(39)45-19-8-9-20-46(45)51/h3-35H,1-2H3/b36-27+,37-28+.
What are the key properties of N-[(2E,4E)-5-dibenzofuran-4-ylhexa-2,4-dien-2-yl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzofuran-3-amine?
N-[(2E,4E)-5-dibenzofuran-4-ylhexa-2,4-dien-2-yl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzofuran-3-amine has a molecular weight of 757.93 g/mol, XLogP of 16.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E)-5-dibenzofuran-4-ylhexa-2,4-dien-2-yl]-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzofuran-3-amine is sourced from PubChem (CID 167235486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).