9-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-amine

C52H36N2O2 — CID 177082126

IUPAC9-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc(-c4cccc(-c5ccccc5)c4)c3)c3ccc4oc5cccc(-c6nc7ccccc7o6)c5c4c3)cc21
InChIInChI=1S/C52H36N2O2/c1-52(2)44-21-7-6-19-40(44)41-27-25-39(32-45(41)52)54(37-18-11-17-36(30-37)35-16-10-15-34(29-35)33-13-4-3-5-14-33)38-26-28-47-43(31-38)50-42(20-12-24-49(50)55-47)51-53-46-22-8-9-23-48(46)56-51/h3-32H,1-2H3
InChIKeyOMLTYYWPSHBRQX-UHFFFAOYSA-N
MW720.87 g/mol
LogP14.50
Rot. Bonds6

About 9-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-amine

9-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-amine (PubChem CID 177082126) has the molecular formula C52H36N2O2 and a molecular weight of 720.87 g/mol. Its IUPAC name is 9-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-amine.

Molecular Properties

Compound Name9-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-amine
PubChem CID177082126
Molecular FormulaC52H36N2O2
Molecular Weight720.87 g/mol
Exact Mass720.28
IUPAC Name9-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc(-c4cccc(-c5ccccc5)c4)c3)c3ccc4oc5cccc(-c6nc7ccccc7o6)c5c4c3)cc21
InChIInChI=1S/C52H36N2O2/c1-52(2)44-21-7-6-19-40(44)41-27-25-39(32-45(41)52)54(37-18-11-17-36(30-37)35-16-10-15-34(29-35)33-13-4-3-5-14-33)38-26-28-47-43(31-38)50-42(20-12-24-49(50)55-47)51-53-46-22-8-9-23-48(46)56-51/h3-32H,1-2H3
InChIKeyOMLTYYWPSHBRQX-UHFFFAOYSA-N
XLogP14.50
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.87
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-(3-phenylphenyl)dibenzofuran-4-amine
CID 177081651
9-(1,3-benzoxazol-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 177081472
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(3-phenylphenyl)-1,3-benzoxazol-5-amine
CID 168731471
2-N,7-N-bis[3-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-2-N,7-N-bis(4-phenylphenyl)fluorene-2,7-diamine
CID 155473375
N-[4-(1,3-benzoxazol-2-yl)phenyl]-7-[4-[4-(1,3-benzoxazol-2-yl)-N-(3-phenylphenyl)anilino]phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 155473483
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,N-diphenyl-17-oxatricyclo[8.7.0.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-13-amine
CID 171755445
N,N-bis[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 142609784
9-(1,3-benzoxazol-2-yl)-N,N-bis(9,9-dimethylfluoren-2-yl)dibenzofuran-4-amine
CID 171754874
N-(9,9-dimethylfluoren-3-yl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine
CID 167128802
7-[4-[4-(1,3-benzoxazol-2-yl)-N-(3-naphthalen-1-ylphenyl)anilino]phenyl]-N-[4-(1,3-benzoxazol-2-yl)phenyl]-9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)fluoren-2-amine
CID 155473489
N-(9,9-dimethylfluoren-2-yl)-2-phenyl-N-(4-phenylphenyl)-1,3-benzoxazol-5-amine
CID 168731714

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-amine?
The IUPAC name of 9-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-amine (CID 177082126) is 9-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-amine.
What is the SMILES notation for 9-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-amine?
The canonical SMILES for 9-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3cccc(-c4cccc(-c5ccccc5)c4)c3)c3ccc4oc5cccc(-c6nc7ccccc7o6)c5c4c3)cc21.
What is the InChIKey of 9-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-amine?
The InChIKey is OMLTYYWPSHBRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2O2/c1-52(2)44-21-7-6-19-40(44)41-27-25-39(32-45(41)52)54(37-18-11-17-36(30-37)35-16-10-15-34(29-35)33-13-4-3-5-14-33)38-26-28-47-43(31-38)50-42(20-12-24-49(50)55-47)51-53-46-22-8-9-23-48(46)56-51/h3-32H,1-2H3.
What are the key properties of 9-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-amine?
9-(1,3-benzoxazol-2-yl)-N-(9,9-dimethylfluoren-2-yl)-N-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-amine has a molecular weight of 720.87 g/mol, XLogP of 14.50, 6 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-(9,9-dimethylfluoren-2-yl)-N-[3-(3-phenylphenyl)phenyl]dibenzofuran-2-amine is sourced from PubChem (CID 177082126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).