N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine

C50H34N2O2 — CID 167127727

IUPACN-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine
SMILESCC1(C2=C(C3=CC=CC=C31)C(=CC=C2)N(C4=CC=C(C=C4)C5=CC6=CC=CC=C6C=C5)C7=CC8=C(C=C7)OC9=CC1=C(C=C98)OC(=N1)C1=CC=CC=C1)C
InChIInChI=1S/C50H34N2O2/c1-50(2)41-16-9-8-15-38(41)48-42(50)17-10-18-44(48)52(36-23-21-32(22-24-36)35-20-19-31-11-6-7-14-34(31)27-35)37-25-26-45-39(28-37)40-29-47-43(30-46(40)53-45)51-49(54-47)33-12-4-3-5-13-33/h3-30H,1-2H3
InChIKeyRXHMYTNZRZKWLG-UHFFFAOYSA-N
MW694.80 g/mol
LogP13.80
Rot. Bonds5

About N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine

N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine (PubChem CID 167127727) has the molecular formula C50H34N2O2 and a molecular weight of 694.80 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine
PubChem CID167127727
Molecular FormulaC50H34N2O2
Molecular Weight694.80 g/mol
Exact Mass694.26
IUPAC NameN-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine
SMILESCC1(C2=C(C3=CC=CC=C31)C(=CC=C2)N(C4=CC=C(C=C4)C5=CC6=CC=CC=C6C=C5)C7=CC8=C(C=C7)OC9=CC1=C(C=C98)OC(=N1)C1=CC=CC=C1)C
InChIInChI=1S/C50H34N2O2/c1-50(2)41-16-9-8-15-38(41)48-42(50)17-10-18-44(48)52(36-23-21-32(22-24-36)35-20-19-31-11-6-7-14-34(31)27-35)37-25-26-45-39(28-37)40-29-47-43(30-46(40)53-45)51-49(54-47)33-12-4-3-5-13-33/h3-30H,1-2H3
InChIKeyRXHMYTNZRZKWLG-UHFFFAOYSA-N
XLogP13.80
TPSA42.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity1290

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.80
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine?
The IUPAC name of N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine (CID 167127727) is N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine is CC1(C2=C(C3=CC=CC=C31)C(=CC=C2)N(C4=CC=C(C=C4)C5=CC6=CC=CC=C6C=C5)C7=CC8=C(C=C7)OC9=CC1=C(C=C98)OC(=N1)C1=CC=CC=C1)C.
What is the InChIKey of N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine?
The InChIKey is RXHMYTNZRZKWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2O2/c1-50(2)41-16-9-8-15-38(41)48-42(50)17-10-18-44(48)52(36-23-21-32(22-24-36)35-20-19-31-11-6-7-14-34(31)27-35)37-25-26-45-39(28-37)40-29-47-43(30-46(40)53-45)51-49(54-47)33-12-4-3-5-13-33/h3-30H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine?
N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine has a molecular weight of 694.80 g/mol, XLogP of 13.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-2-ylphenyl)-2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine is sourced from PubChem (CID 167127727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).