9-benzo[g][1,3]benzoxazol-2-yl-N-chrysen-4-yl-N-naphthalen-2-yldibenzofuran-3-amine

C51H30N2O2 — CID 177081260

IUPAC9-benzo[g][1,3]benzoxazol-2-yl-N-chrysen-4-yl-N-naphthalen-2-yldibenzofuran-3-amine
SMILESc1ccc2cc(N(c3ccc4c(c3)oc3cccc(-c5nc6ccc7ccccc7c6o5)c34)c3cccc4ccc5c6ccccc6ccc5c34)ccc2c1
InChIInChI=1S/C51H30N2O2/c1-2-12-35-29-36(23-19-31(35)9-1)53(45-17-7-13-34-21-25-40-38-14-5-3-10-32(38)20-26-41(40)48(34)45)37-24-27-42-47(30-37)54-46-18-8-16-43(49(42)46)51-52-44-28-22-33-11-4-6-15-39(33)50(44)55-51/h1-30H
InChIKeyXDVIIIOGWWVJQN-UHFFFAOYSA-N
MW702.81 g/mol
LogP14.63
Rot. Bonds4

About 9-benzo[g][1,3]benzoxazol-2-yl-N-chrysen-4-yl-N-naphthalen-2-yldibenzofuran-3-amine

9-benzo[g][1,3]benzoxazol-2-yl-N-chrysen-4-yl-N-naphthalen-2-yldibenzofuran-3-amine (PubChem CID 177081260) has the molecular formula C51H30N2O2 and a molecular weight of 702.81 g/mol. Its IUPAC name is 9-benzo[g][1,3]benzoxazol-2-yl-N-chrysen-4-yl-N-naphthalen-2-yldibenzofuran-3-amine.

Molecular Properties

Compound Name9-benzo[g][1,3]benzoxazol-2-yl-N-chrysen-4-yl-N-naphthalen-2-yldibenzofuran-3-amine
PubChem CID177081260
Molecular FormulaC51H30N2O2
Molecular Weight702.81 g/mol
Exact Mass702.23
IUPAC Name9-benzo[g][1,3]benzoxazol-2-yl-N-chrysen-4-yl-N-naphthalen-2-yldibenzofuran-3-amine
SMILESc1ccc2cc(N(c3ccc4c(c3)oc3cccc(-c5nc6ccc7ccccc7c6o5)c34)c3cccc4ccc5c6ccccc6ccc5c34)ccc2c1
InChIInChI=1S/C51H30N2O2/c1-2-12-35-29-36(23-19-31(35)9-1)53(45-17-7-13-34-21-25-40-38-14-5-3-10-32(38)20-26-41(40)48(34)45)37-24-27-42-47(30-37)54-46-18-8-16-43(49(42)46)51-52-44-28-22-33-11-4-6-15-39(33)50(44)55-51/h1-30H
InChIKeyXDVIIIOGWWVJQN-UHFFFAOYSA-N
XLogP14.63
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.81
LogP ≤ 514.63
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[g][1,3]benzoxazol-2-yl-N-dibenzofuran-1-yl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 177082016
9-benzo[f][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-(2-naphthalen-1-ylphenyl)dibenzofuran-3-amine
CID 177081354
9-benzo[g][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-naphtho[2,1-b][1]benzothiol-10-yldibenzofuran-3-amine
CID 177082460
9-(1,3-benzoxazol-2-yl)-N-dibenzofuran-1-yl-N-(6-naphthalen-2-ylnaphthalen-2-yl)dibenzofuran-3-amine
CID 177081350
9-benzo[g][1,3]benzoxazol-2-yl-N-naphtho[1,2-b][1]benzothiol-9-yl-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 177081238
9-benzo[g][1,3]benzoxazol-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 177081895
N-chrysen-1-yl-N-naphthalen-2-yldibenzofuran-3-amine
CID 170130998
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-[2-[2-[dibenzofuran-3-yl(naphthalen-2-yl)amino]phenyl]phenyl]-N-naphthalen-2-yldibenzofuran-3-amine
CID 167087100
N-dibenzofuran-2-yl-N-dibenzofuran-3-yl-2-naphthalen-2-ylbenzo[g][1,3]benzoxazol-9-amine
CID 170425064
N,N-di(dibenzofuran-2-yl)-2-phenylnaphtho[1,2-g][1,3]benzoxazol-9-amine
CID 174293870
9-benzo[f][1,3]benzoxazol-2-yl-N-dibenzofuran-1-yl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 177081618

Frequently Asked Questions

What is the IUPAC name of 9-benzo[g][1,3]benzoxazol-2-yl-N-chrysen-4-yl-N-naphthalen-2-yldibenzofuran-3-amine?
The IUPAC name of 9-benzo[g][1,3]benzoxazol-2-yl-N-chrysen-4-yl-N-naphthalen-2-yldibenzofuran-3-amine (CID 177081260) is 9-benzo[g][1,3]benzoxazol-2-yl-N-chrysen-4-yl-N-naphthalen-2-yldibenzofuran-3-amine.
What is the SMILES notation for 9-benzo[g][1,3]benzoxazol-2-yl-N-chrysen-4-yl-N-naphthalen-2-yldibenzofuran-3-amine?
The canonical SMILES for 9-benzo[g][1,3]benzoxazol-2-yl-N-chrysen-4-yl-N-naphthalen-2-yldibenzofuran-3-amine is c1ccc2cc(N(c3ccc4c(c3)oc3cccc(-c5nc6ccc7ccccc7c6o5)c34)c3cccc4ccc5c6ccccc6ccc5c34)ccc2c1.
What is the InChIKey of 9-benzo[g][1,3]benzoxazol-2-yl-N-chrysen-4-yl-N-naphthalen-2-yldibenzofuran-3-amine?
The InChIKey is XDVIIIOGWWVJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N2O2/c1-2-12-35-29-36(23-19-31(35)9-1)53(45-17-7-13-34-21-25-40-38-14-5-3-10-32(38)20-26-41(40)48(34)45)37-24-27-42-47(30-37)54-46-18-8-16-43(49(42)46)51-52-44-28-22-33-11-4-6-15-39(33)50(44)55-51/h1-30H.
What are the key properties of 9-benzo[g][1,3]benzoxazol-2-yl-N-chrysen-4-yl-N-naphthalen-2-yldibenzofuran-3-amine?
9-benzo[g][1,3]benzoxazol-2-yl-N-chrysen-4-yl-N-naphthalen-2-yldibenzofuran-3-amine has a molecular weight of 702.81 g/mol, XLogP of 14.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzo[g][1,3]benzoxazol-2-yl-N-chrysen-4-yl-N-naphthalen-2-yldibenzofuran-3-amine is sourced from PubChem (CID 177081260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).