9-(1,3-benzoxazol-2-yl)-N-chrysen-3-yl-N-phenyldibenzofuran-2-amine

C43H26N2O2 — CID 177081356

IUPAC9-(1,3-benzoxazol-2-yl)-N-chrysen-3-yl-N-phenyldibenzofuran-2-amine
SMILESc1ccc(N(c2ccc3ccc4c5ccccc5ccc4c3c2)c2ccc3oc4cccc(-c5nc6ccccc6o5)c4c3c2)cc1
InChIInChI=1S/C43H26N2O2/c1-2-10-29(11-3-1)45(30-20-17-28-19-22-33-32-12-5-4-9-27(32)18-23-34(33)36(28)25-30)31-21-24-39-37(26-31)42-35(13-8-16-41(42)46-39)43-44-38-14-6-7-15-40(38)47-43/h1-26H
InChIKeyZEWWDMVHDGYQCM-UHFFFAOYSA-N
MW602.69 g/mol
LogP12.32
Rot. Bonds4

About 9-(1,3-benzoxazol-2-yl)-N-chrysen-3-yl-N-phenyldibenzofuran-2-amine

9-(1,3-benzoxazol-2-yl)-N-chrysen-3-yl-N-phenyldibenzofuran-2-amine (PubChem CID 177081356) has the molecular formula C43H26N2O2 and a molecular weight of 602.69 g/mol. Its IUPAC name is 9-(1,3-benzoxazol-2-yl)-N-chrysen-3-yl-N-phenyldibenzofuran-2-amine.

Molecular Properties

Compound Name9-(1,3-benzoxazol-2-yl)-N-chrysen-3-yl-N-phenyldibenzofuran-2-amine
PubChem CID177081356
Molecular FormulaC43H26N2O2
Molecular Weight602.69 g/mol
Exact Mass602.20
IUPAC Name9-(1,3-benzoxazol-2-yl)-N-chrysen-3-yl-N-phenyldibenzofuran-2-amine
SMILESc1ccc(N(c2ccc3ccc4c5ccccc5ccc4c3c2)c2ccc3oc4cccc(-c5nc6ccccc6o5)c4c3c2)cc1
InChIInChI=1S/C43H26N2O2/c1-2-10-29(11-3-1)45(30-20-17-28-19-22-33-32-12-5-4-9-27(32)18-23-34(33)36(28)25-30)31-21-24-39-37(26-31)42-35(13-8-16-41(42)46-39)43-44-38-14-6-7-15-40(38)47-43/h1-26H
InChIKeyZEWWDMVHDGYQCM-UHFFFAOYSA-N
XLogP12.32
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 512.32
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-(1,3-benzoxazol-2-yl)-N,N-diphenyl-17-oxatricyclo[8.7.0.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-13-amine
CID 171755445
9-(1,3-benzoxazol-2-yl)-N-dibenzofuran-2-yl-N-dibenzofuran-3-yldibenzofuran-2-amine
CID 177082383
N-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-9-naphthalen-2-yl-N-phenyldibenzofuran-2-amine
CID 177082233
9-(1,3-benzoxazol-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 177081472
9-(1,3-benzoxazol-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)dibenzofuran-2-amine
CID 177082064
9-(1,3-benzoxazol-2-yl)-N-dibenzofuran-3-yl-N-(8-phenylnaphthalen-2-yl)dibenzofuran-3-amine
CID 177081939
9-(1,3-benzoxazol-2-yl)-N-dibenzofuran-2-yl-N-naphthalen-1-yldibenzofuran-2-amine
CID 177081884
9-(1,3-benzoxazol-2-yl)-N-naphthalen-1-yl-N-(2-phenylphenyl)dibenzofuran-2-amine
CID 177081784
N-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N-chrysen-3-ylpyridin-2-amine
CID 177081249
9-(1,3-benzoxazol-2-yl)-N-naphtho[1,2-b][1]benzofuran-8-yl-N-phenyl-[1]benzofuro[3,2-c]pyridin-3-amine
CID 177081834
4-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N,N-diphenylaniline
CID 177081739
9-phenanthren-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 172508788

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzoxazol-2-yl)-N-chrysen-3-yl-N-phenyldibenzofuran-2-amine?
The IUPAC name of 9-(1,3-benzoxazol-2-yl)-N-chrysen-3-yl-N-phenyldibenzofuran-2-amine (CID 177081356) is 9-(1,3-benzoxazol-2-yl)-N-chrysen-3-yl-N-phenyldibenzofuran-2-amine.
What is the SMILES notation for 9-(1,3-benzoxazol-2-yl)-N-chrysen-3-yl-N-phenyldibenzofuran-2-amine?
The canonical SMILES for 9-(1,3-benzoxazol-2-yl)-N-chrysen-3-yl-N-phenyldibenzofuran-2-amine is c1ccc(N(c2ccc3ccc4c5ccccc5ccc4c3c2)c2ccc3oc4cccc(-c5nc6ccccc6o5)c4c3c2)cc1.
What is the InChIKey of 9-(1,3-benzoxazol-2-yl)-N-chrysen-3-yl-N-phenyldibenzofuran-2-amine?
The InChIKey is ZEWWDMVHDGYQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2O2/c1-2-10-29(11-3-1)45(30-20-17-28-19-22-33-32-12-5-4-9-27(32)18-23-34(33)36(28)25-30)31-21-24-39-37(26-31)42-35(13-8-16-41(42)46-39)43-44-38-14-6-7-15-40(38)47-43/h1-26H.
What are the key properties of 9-(1,3-benzoxazol-2-yl)-N-chrysen-3-yl-N-phenyldibenzofuran-2-amine?
9-(1,3-benzoxazol-2-yl)-N-chrysen-3-yl-N-phenyldibenzofuran-2-amine has a molecular weight of 602.69 g/mol, XLogP of 12.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzoxazol-2-yl)-N-chrysen-3-yl-N-phenyldibenzofuran-2-amine is sourced from PubChem (CID 177081356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).