9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-1-yl-N-(2-phenylphenyl)dibenzofuran-3-amine

C53H32N2O2 — CID 177081499

IUPAC9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-1-yl-N-(2-phenylphenyl)dibenzofuran-3-amine
SMILESc1ccc(-c2ccccc2N(c2ccc3c(c2)oc2cccc(-c4nc5c(ccc6ccccc65)o4)c23)c2cccc3c2ccc2c4ccccc4ccc32)cc1
InChIInChI=1S/C53H32N2O2/c1-2-12-33(13-3-1)38-17-8-9-21-46(38)55(47-22-10-19-40-42-27-24-34-14-4-6-16-37(34)41(42)29-30-43(40)47)36-26-28-44-50(32-36)56-48-23-11-20-45(51(44)48)53-54-52-39-18-7-5-15-35(39)25-31-49(52)57-53/h1-32H
InChIKeyCNQXACHZHZSBRE-UHFFFAOYSA-N
MW728.85 g/mol
LogP15.14
Rot. Bonds5

About 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-1-yl-N-(2-phenylphenyl)dibenzofuran-3-amine

9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-1-yl-N-(2-phenylphenyl)dibenzofuran-3-amine (PubChem CID 177081499) has the molecular formula C53H32N2O2 and a molecular weight of 728.85 g/mol. Its IUPAC name is 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-1-yl-N-(2-phenylphenyl)dibenzofuran-3-amine.

Molecular Properties

Compound Name9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-1-yl-N-(2-phenylphenyl)dibenzofuran-3-amine
PubChem CID177081499
Molecular FormulaC53H32N2O2
Molecular Weight728.85 g/mol
Exact Mass728.25
IUPAC Name9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-1-yl-N-(2-phenylphenyl)dibenzofuran-3-amine
SMILESc1ccc(-c2ccccc2N(c2ccc3c(c2)oc2cccc(-c4nc5c(ccc6ccccc65)o4)c23)c2cccc3c2ccc2c4ccccc4ccc32)cc1
InChIInChI=1S/C53H32N2O2/c1-2-12-33(13-3-1)38-17-8-9-21-46(38)55(47-22-10-19-40-42-27-24-34-14-4-6-16-37(34)41(42)29-30-43(40)47)36-26-28-44-50(32-36)56-48-23-11-20-45(51(44)48)53-54-52-39-18-7-5-15-35(39)25-31-49(52)57-53/h1-32H
InChIKeyCNQXACHZHZSBRE-UHFFFAOYSA-N
XLogP15.14
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.85
LogP ≤ 515.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 177081908
9-benzo[e][1,3]benzoxazol-2-yl-N-(2-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-3-amine
CID 177081954
9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-2-yl-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 177082399
N-(9-benzo[e][1,3]benzoxazol-2-yldibenzofuran-3-yl)-N-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-9-amine
CID 177081271
N-(4-dibenzofuran-1-ylphenyl)-2-phenyl-N-(2-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine
CID 177119483
9-(1,3-benzoxazol-2-yl)-N-dibenzofuran-2-yl-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 177082020
9-(1,3-benzoxazol-2-yl)-N-naphthalen-1-yl-N-(2-phenylphenyl)dibenzofuran-2-amine
CID 177081784
N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 167330637
9-benzo[e][1,3]benzoxazol-2-yl-N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 177081245
9-benzo[e][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)dibenzofuran-2-amine
CID 177081747
N-chrysen-1-yl-N-dibenzofuran-2-yldibenzofuran-2-amine;N-chrysen-1-yl-N-(4-phenylphenyl)dibenzofuran-2-amine;N-chrysen-3-yl-N-(2-phenylphenyl)dibenzofuran-2-amine
CID 165048813
N-(3-naphthalen-1-ylphenyl)-5-phenyl-N-(2-phenylphenyl)-6-oxa-4-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),4,8,11,14,16,18,20-decaen-15-amine
CID 176631223

Frequently Asked Questions

What is the IUPAC name of 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-1-yl-N-(2-phenylphenyl)dibenzofuran-3-amine?
The IUPAC name of 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-1-yl-N-(2-phenylphenyl)dibenzofuran-3-amine (CID 177081499) is 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-1-yl-N-(2-phenylphenyl)dibenzofuran-3-amine.
What is the SMILES notation for 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-1-yl-N-(2-phenylphenyl)dibenzofuran-3-amine?
The canonical SMILES for 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-1-yl-N-(2-phenylphenyl)dibenzofuran-3-amine is c1ccc(-c2ccccc2N(c2ccc3c(c2)oc2cccc(-c4nc5c(ccc6ccccc65)o4)c23)c2cccc3c2ccc2c4ccccc4ccc32)cc1.
What is the InChIKey of 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-1-yl-N-(2-phenylphenyl)dibenzofuran-3-amine?
The InChIKey is CNQXACHZHZSBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2O2/c1-2-12-33(13-3-1)38-17-8-9-21-46(38)55(47-22-10-19-40-42-27-24-34-14-4-6-16-37(34)41(42)29-30-43(40)47)36-26-28-44-50(32-36)56-48-23-11-20-45(51(44)48)53-54-52-39-18-7-5-15-35(39)25-31-49(52)57-53/h1-32H.
What are the key properties of 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-1-yl-N-(2-phenylphenyl)dibenzofuran-3-amine?
9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-1-yl-N-(2-phenylphenyl)dibenzofuran-3-amine has a molecular weight of 728.85 g/mol, XLogP of 15.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzo[e][1,3]benzoxazol-2-yl-N-chrysen-1-yl-N-(2-phenylphenyl)dibenzofuran-3-amine is sourced from PubChem (CID 177081499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).