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

C35H24N2O2 — CID 171755445

IUPAC9-(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
SMILESc1cccc(-c2nc3ccccc3o2)c2c(ccc1)oc1ccc(N(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C35H24N2O2/c1-2-10-18-28(35-36-30-19-12-13-20-32(30)39-35)34-29-24-27(22-23-31(29)38-33(34)21-11-3-1)37(25-14-6-4-7-15-25)26-16-8-5-9-17-26/h1-24H/b2-1-,3-1-,10-2-,11-3+,18-10+,21-11+,28-18-,33-21+,34-28+
InChIKeyLJOJJAWDBSYODB-VVVCUQQASA-N
MW504.59 g/mol
LogP9.99
Rot. Bonds4

About 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

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 (PubChem CID 171755445) has the molecular formula C35H24N2O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID171755445
Molecular FormulaC35H24N2O2
Molecular Weight504.59 g/mol
Exact Mass504.18
IUPAC Name9-(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
SMILESc1cccc(-c2nc3ccccc3o2)c2c(ccc1)oc1ccc(N(c3ccccc3)c3ccccc3)cc12
InChIInChI=1S/C35H24N2O2/c1-2-10-18-28(35-36-30-19-12-13-20-32(30)39-35)34-29-24-27(22-23-31(29)38-33(34)21-11-3-1)37(25-14-6-4-7-15-25)26-16-8-5-9-17-26/h1-24H/b2-1-,3-1-,10-2-,11-3+,18-10+,21-11+,28-18-,33-21+,34-28+
InChIKeyLJOJJAWDBSYODB-VVVCUQQASA-N
XLogP9.99
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

9-(1,3-benzoxazol-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 177081472
9-(1,3-benzoxazol-2-yl)-N-chrysen-3-yl-N-phenyldibenzofuran-2-amine
CID 177081356
9-(1,3-benzoxazol-2-yl)-N-dibenzofuran-2-yl-N-dibenzofuran-3-yldibenzofuran-2-amine
CID 177082383
9-(1,3-benzoxazol-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)dibenzofuran-2-amine
CID 177082064
N-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-9-naphthalen-2-yl-N-phenyldibenzofuran-2-amine
CID 177082233
4-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N,N-diphenylaniline
CID 177081739
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
9-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 177082126
9-(1,3-benzoxazol-2-yl)-N-dibenzofuran-3-yl-N-(8-phenylnaphthalen-2-yl)dibenzofuran-3-amine
CID 177081939
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-2-yldibenzofuran-3-amine
CID 177081402
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 177082052

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cccc(-c2nc3ccccc3o2)c2c(ccc1)oc1ccc(N(c3ccccc3)c3ccccc3)cc12.
What is the InChIKey of 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?
The InChIKey is LJOJJAWDBSYODB-VVVCUQQASA-N. The full InChI is InChI=1S/C35H24N2O2/c1-2-10-18-28(35-36-30-19-12-13-20-32(30)39-35)34-29-24-27(22-23-31(29)38-33(34)21-11-3-1)37(25-14-6-4-7-15-25)26-16-8-5-9-17-26/h1-24H/b2-1-,3-1-,10-2-,11-3+,18-10+,21-11+,28-18-,33-21+,34-28+.
What are the key properties of 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?
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 has a molecular weight of 504.59 g/mol, XLogP of 9.99, 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,N-diphenyl-17-oxatricyclo[8.7.0.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-13-amine is sourced from PubChem (CID 171755445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).